Gaussian 16 GINC-HAMILTON23 APULGAR Optimization CyfluthrinCONF1 water EM64L-G16RevC.01 2-Oct-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 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:-1.8237,-.4759,-2.4059;-4.2726,-1.3785,-1.0677;3.9313,-3.129,.3319;1.0161,2.4125,-.0579;1.2068,1.8886,2.1361;1.3938,-2.5441,-.402;3.0415,3.3588,-2.5212;-1.9228,3.0629,.5585;-1.7474,1.7225,-.1187;-.9749,2.0328,1.1791;-3.1811,3.3483,1.3604;-1.3813,4.2917,-.1494;-2.792,.6856,-.128;.4988,2.1094,1.168;-2.9286,-.2578,-1.0643;2.4437,2.2806,-.196;2.88,.8213,-.1408;2.7595,2.8933,-1.495;1.9502,-.1822,-.4111;4.1848,.4941,.2374;2.2976,-1.5152,-.2186;4.5562,-.8442,.364;3.604,-1.8331,.1549;.1964,-2.5191,.317;-.016,-1.7216,1.4445;-.7911,-3.3925,-.1423;-1.2451,-1.8025,2.1053;-2.0058,-3.469,.5365;-2.2415,-2.6722,1.6606;-1.1192,1.7473,-1.0023;-1.3338,1.5627,2.0881;-3.9927,3.6531,.6908;-3.5202,2.4876,1.9417;-2.9937,4.1698,2.0596;-1.0903,5.0535,.5821;-.5187,4.0712,-.7785;-2.1669,4.7174,-.7829;-3.5317,.6912,.6658;2.9525,2.8514,.5877;.9342,.0544,-.7049;4.9048,1.2783,.4473;5.5589,-1.1309,.6604;.7477,-1.0424,1.803;-.5946,-3.9956,-1.0225;-1.4142,-1.1772,2.9768;-2.7747,-4.1443,.1755;-3.1939,-2.7242,2.1776; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6497895/Gau-3167576.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6497895/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G3_insectic chk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G3_insecticide #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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) 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 1.7516 1.7499 1.3483 1.3646 1.4404 1.2195 1.3817 1.3969 1.1615 1.512 1.5312 1.5192 1.5181 1.5418 1.4719 1.0844 1.4758 1.0845 1.0954 1.0926 1.0949 1.0955 1.0901 1.0953 1.3362 1.085 1.5241 1.4706 1.0949 1.3944 1.3974 1.3909 1.0837 1.3946 1.0851 1.3954 1.3886 1.0842 1.3973 1.396 1.3978 1.0831 1.3936 1.0849 1.3953 1.0859 1.3979 1.0852 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 116.1984 118.6288 119.9403 117.8642 115.1648 120.8481 112.9234 123.0238 114.3213 120.1747 113.0135 114.9721 125.4654 115.2379 120.2951 116.9049 111.0578 110.0767 112.9485 109.6489 108.3297 107.9589 107.7286 110.2573 112.8049 109.1779 108.4061 107.851 108.2037 125.0519 118.4025 116.5238 122.2294 113.3799 124.3569 113.7791 124.0669 122.1425 111.5897 105.0314 110.1339 111.6797 109.8938 108.3744 119.4135 120.0836 120.4382 119.7503 121.3731 118.7424 119.8609 120.1783 119.9542 122.1308 118.5722 119.2917 119.1502 121.6559 119.1473 118.7763 119.8829 121.334 123.7675 115.2002 121.0022 118.8207 121.1863 119.9905 119.3799 119.1207 121.4993 120.886 118.8809 120.2328 120.4884 119.3256 120.1803 119.4182 120.3202 120.2598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 -1 -2 180.7775 estimate D2E/DX2|estimate D2E/DX2 178.2504 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 8.1721 -169.7984 68.9891 -169.8375 -53.3446 -56.0768 124.7686 -16.6795 165.3026 4.6299 152.4456 -139.7533 8.0624 -141.2174 4.2205 0.2136 145.6515 -82.0567 39.1656 159.3182 -151.574 -30.3517 89.8008 63.9576 -174.8201 -54.6676 -150.6482 -29.2969 91.0371 -79.6415 41.7099 162.0438 62.5758 -176.0728 -55.7389 131.2046 -8.5348 -9.831 -149.5705 153.6295 -24.6089 -134.3192 47.4425 6.0024 -172.2359 -47.0806 134.9991 24.4151 -153.5052 166.2774 -11.6429 3.5302 -175.16 -178.2017 3.1081 20.8146 -156.2727 -96.4087 86.504 143.2861 -33.8012 -172.8551 2.8798 4.2217 179.9566 176.158 -2.9073 -0.8991 -179.9644 176.4634 -4.3879 0.6165 179.7652 -2.1907 -179.6872 176.8768 -0.6198 -0.4771 -179.5252 -179.6563 1.2956 -177.0337 2.004 0.5264 179.5641 -178.4374 2.1397 -0.5298 -179.9527 178.0186 -2.0943 -0.0591 179.828 0.6561 -179.5108 -179.9139 -0.0808 0.5352 179.6731 -179.3491 -0.2112 -0.1928 -179.7074 179.9764 0.4619 -0.4112 179.1036 -179.5417 -0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3181.7272366191 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= 1.02D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 8.57D-07 NBFU= 760 Berny optimization. local minimum Step number 14 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00514 0.00630 0.00781 0.01085 0.01197 0.01500 0.01759 0.01856 0.01873 0.01925 0.02041 0.02098 0.02115 0.02127 0.02132 0.02135 0.02138 0.02143 0.02147 0.02157 0.02159 0.02180 0.02195 0.02208 0.02210 0.02293 0.02318 0.02537 0.02765 0.02897 0.03083 0.04150 0.04255 0.04806 0.05467 0.05470 0.05830 0.05857 0.06381 0.06671 0.07159 0.07908 0.09078 0.09603 0.09975 0.11814 0.12579 0.14914 0.15925 0.15929 0.15981 0.15994 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16005 0.16016 0.16047 0.16075 0.16261 0.16591 0.18275 0.18682 0.21087 0.21879 0.21996 0.22095 0.22250 0.22968 0.23169 0.23640 0.23946 0.24413 0.24853 0.24943 0.24997 0.25071 0.25223 0.25882 0.26450 0.28375 0.29923 0.30159 0.30374 0.30484 0.30593 0.31076 0.34097 0.34177 0.34201 0.34232 0.34259 0.34336 0.34506 0.35026 0.35210 0.35301 0.35370 0.35385 0.35400 0.35417 0.35433 0.35460 0.35481 0.35491 0.35625 0.35657 0.35952 0.36191 0.39266 0.40880 0.41619 0.42045 0.42624 0.43153 0.44947 0.46072 0.46139 0.46364 0.46465 0.46572 0.46970 0.47237 0.48962 0.50264 0.54293 0.55565 0.59393 0.95313 1.26173 3.01506 -6.48185687e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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0.00001 0.00005 -0.00005 -0.00008 -0.00004 -0.00003 0.00002 -0.00012 -0.00005 -0.00002 0.00005 -0.00000 0.00002 -0.00005 -0.00002 0.00005 0.00008 -0.00002 0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00010 -0.00009 -0.00003 -0.00003 0.00006 0.00006 0.00000 -0.00000 0.00002 0.00003 0.00001 0.00002 0.00004 0.00001 0.00004 0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00000 3.30929 3.30773 2.56165 2.57026 2.72131 2.29838 2.60879 2.64266 2.18011 2.85390 2.89603 2.86791 2.86615 2.91089 2.77793 2.04475 2.78251 2.04544 2.06787 2.06141 2.06681 2.06797 2.05723 2.06750 2.51696 2.04757 2.87893 2.77274 2.06539 2.62913 2.63630 2.62523 2.04532 2.63099 2.04740 2.62935 2.61706 2.04622 2.63309 2.63271 2.63833 2.04403 2.62926 2.04721 2.63194 2.04857 2.63824 2.04751 2.04724 2.04026 2.07307 2.09556 2.05704 2.00868 2.10881 1.97094 2.14437 1.99297 2.09575 1.97265 2.01008 2.18452 2.00661 2.10503 2.03895 1.94279 1.91914 1.97172 1.91214 1.89151 1.88504 1.88199 1.92396 1.96890 1.90325 1.89354 1.88347 1.88854 2.18290 2.06604 2.03389 2.13239 1.98005 2.17034 1.98277 2.16694 2.13320 1.94603 1.83567 1.92497 1.95048 1.91930 1.88508 2.08544 2.09446 2.10248 2.09203 2.11916 2.07015 2.09183 2.09896 2.09229 2.12834 2.07775 2.07695 2.07641 2.12252 2.08366 2.07342 2.08513 2.12450 2.15454 2.01439 2.11380 2.07411 2.11476 2.09430 2.08221 2.08241 2.11855 2.10846 2.07593 2.09879 2.10299 2.08260 2.09746 2.08473 2.09964 2.09874 3.15876 3.11264 0.15329 -2.95913 1.23665 -2.92938 -0.90098 -1.01003 2.15011 -0.28519 2.88838 0.08386 2.66165 -2.43989 0.13790 -2.45326 0.07637 0.01267 2.54229 -1.43492 0.68064 2.77910 -2.64713 -0.53158 1.56688 1.11703 -3.05060 -0.95214 -2.61331 -0.49362 1.60513 -1.37535 0.74434 2.84310 1.10387 -3.05963 -0.96087 2.30090 -0.15249 -0.16479 -2.61819 2.66667 -0.44545 -2.35819 0.81287 0.09388 -3.01824 -0.84268 2.32882 0.40458 -2.70711 2.89210 -0.21958 0.05936 -3.05481 -3.11122 0.05779 0.38806 -2.71076 -1.66087 1.52350 2.52895 -0.56987 -3.03766 0.03798 0.06095 3.13659 3.08737 -0.03889 -0.01103 -3.13728 3.09442 -0.06571 0.01693 3.13999 -0.03279 -3.13723 3.09353 -0.01091 -0.01389 -3.13782 -3.13749 0.02177 -3.09622 0.02759 0.00906 3.13287 -3.11689 0.02988 -0.00903 3.13775 3.10991 -0.03853 -0.00053 3.13422 0.01096 -3.12937 -3.13575 0.00710 0.00836 3.13199 -3.12624 -0.00261 -0.00335 -3.13177 3.13698 0.00855 -0.00645 3.12198 -3.12993 -0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001671 0.000378 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.903413e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 1.7512 1.7504 1.3556 1.3601 1.44 1.2163 1.3805 1.3984 1.1537 1.5102 1.5325 1.5176 1.5167 1.5404 1.47 1.082 1.4724 1.0824 1.0943 1.0909 1.0937 1.0943 1.0886 1.0941 1.3319 1.0835 1.5235 1.4673 1.093 1.3913 1.3951 1.3892 1.0823 1.3923 1.0834 1.3914 1.3849 1.0828 1.3934 1.3932 1.3961 1.0817 1.3913 1.0833 1.3928 1.0841 1.3961 1.0835 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.8973 118.7814 120.0669 117.8583 115.0903 120.8274 112.9266 122.865 114.1873 120.0748 113.0254 115.1695 125.1657 114.9667 120.6093 116.823 111.3152 109.9587 112.9709 109.5579 108.3753 108.0051 107.8306 110.2343 112.811 109.0482 108.4918 107.915 108.2051 125.0706 118.3757 116.5338 122.1771 113.4492 124.351 113.6042 124.157 122.2223 111.496 105.1751 110.2939 111.7561 109.9673 108.009 119.4871 120.0027 120.4646 119.8642 121.4185 118.6126 119.8528 120.2617 119.8797 121.9489 119.0441 118.9985 118.9688 121.612 119.3854 118.7971 119.468 121.7273 123.4447 115.4165 121.113 118.8374 121.1664 119.9955 119.3011 119.3131 121.3846 120.8058 118.9425 120.2517 120.492 119.3246 120.1753 119.4467 120.3005 120.2485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 -1 180.9867 -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 8.7769 -169.5615 70.8696 -167.8266 -51.6057 -57.8449 123.2217 -16.3737 165.4616 4.8004 152.4984 -139.797 7.9011 -140.5629 4.3734 0.7283 145.6645 -82.2176 38.9941 159.2275 -151.6714 -30.4597 89.7737 63.9953 -174.7931 -54.5596 -149.736 -28.2868 91.9634 -78.8075 42.6417 162.8918 63.2455 -175.3052 -55.0551 131.8257 -8.7457 -9.4457 -150.017 152.7745 -25.5422 -135.1281 46.5553 5.3633 -172.9533 -48.2946 133.409 23.169 -155.1275 165.6952 -12.6013 3.3948 -175.0324 -178.2606 3.3122 22.2258 -155.3266 -95.1669 87.2807 144.8885 -32.6639 -174.0514 2.1755 3.4895 179.7164 176.8978 -2.226 -0.6304 -179.7542 177.3039 -3.7622 0.9715 179.9054 -1.8785 -179.7514 177.2487 -0.6243 -0.7989 -179.7886 -179.7641 1.2462 -177.4028 1.5803 0.5184 179.5014 -178.5792 1.7175 -0.5155 179.7813 178.1808 -2.211 -0.0305 179.5778 0.6271 -179.3017 -179.666 0.4052 0.4767 179.4493 -179.1232 -0.1506 -0.1932 -179.4371 179.7347 0.4908 -0.3665 178.8778 -179.3303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0647898573 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.932982 0.000000 6.903262 8.504559 0.000000 4.682010 6.584992 6.273691 0.000000 5.950186 7.138760 5.987862 2.263688 0.000000 4.318031 5.823218 2.705502 4.982855 5.111265 0.000000 6.195913 8.834659 7.143066 3.326498 5.217052 6.484570 0.000000 4.617438 5.281276 8.524153 3.072450 3.696192 6.584813 5.849497 0.000000 3.173338 4.110144 7.482495 2.849000 3.720067 5.305711 5.602069 1.511969 0.000000 4.457137 5.249717 7.171637 2.374507 2.386710 5.390502 5.619762 1.531240 1.541839 0.000000 5.536484 5.424933 9.674706 4.528110 4.688914 7.665222 7.334046 1.519177 2.624262 2.575058 0.000000 5.293228 6.430740 9.139123 3.047536 4.206780 7.381956 5.104631 1.518075 2.595405 2.652004 2.531600 0.000000 2.734198 2.708462 7.743775 4.181988 4.750109 5.294041 6.848639 2.622623 1.471881 2.612485 3.075169 3.872313 0.000000 4.985052 6.319036 6.318353 1.364593 1.219501 4.991997 4.651442 2.672987 2.617408 1.475769 3.887672 3.167536 3.812656 0.000000 1.751636 1.749934 7.566464 4.868713 5.652512 4.934424 7.130566 3.830423 2.492177 3.754513 4.352849 4.891799 1.336206 4.725882 0.000000 5.540179 7.697928 5.635196 1.440351 2.668727 4.941866 2.631809 4.499747 4.228832 3.693116 5.933057 4.321803 5.473735 2.381634 6.004956 0.000000 5.379445 7.540420 4.115039 2.452171 3.020466 3.688148 3.482956 5.346090 4.714392 4.250891 6.736228 5.495745 5.673668 3.007009 5.979720 1.524135 0.000000 5.760889 8.239045 6.401535 2.309999 4.074978 5.711851 1.161513 5.115642 4.855655 4.673025 6.606938 4.573044 6.128830 3.580047 6.516898 1.470635 2.478268 0.000000 4.278779 6.370679 3.627809 2.780233 3.365841 2.426575 4.263980 5.144926 4.169559 3.998824 6.475545 5.584194 4.829263 3.138631 4.922894 2.520907 1.394441 3.359833 0.000000 6.635591 8.760053 3.633180 3.716009 3.797195 4.174807 4.138033 6.633643 6.068562 5.466019 7.979055 6.749400 6.989069 4.130607 7.270553 2.531990 1.397412 3.284717 2.423135 0.000000 4.780170 6.626309 2.361455 4.134610 4.280206 1.381741 5.441543 6.274899 5.182149 5.025015 7.494229 6.874579 5.545847 4.277334 5.441480 3.798628 2.409167 4.612740 1.390936 2.794007 0.000000 6.965023 8.960081 2.368929 4.828739 4.671950 3.671095 5.318233 7.568383 6.823213 6.287629 8.856408 7.867399 7.521887 5.082540 7.642381 3.813204 2.416268 4.544605 2.798293 1.394613 2.427061 0.000000 6.153040 7.983877 1.348310 4.976710 4.849983 2.387592 5.867984 7.394480 6.430716 6.079442 8.621912 7.903128 6.879882 5.119673 6.829535 4.288538 2.767161 5.076858 2.404377 2.399957 1.395395 1.388610 0.000000 3.958546 4.815695 3.784366 5.013352 4.874197 1.396861 7.120379 5.975620 4.686102 4.778574 6.850055 7.006780 4.404458 4.715783 4.097235 5.324546 4.309227 6.256811 3.011198 4.999319 2.389556 4.670654 3.479704 0.000000 4.432268 4.954551 4.335889 4.518074 3.873848 2.464419 7.133354 5.226035 4.159651 3.883915 5.977328 6.369029 3.996668 3.875252 4.113355 4.975791 4.167257 6.135261 3.111098 4.900332 2.856831 4.779339 3.844429 1.397287 0.000000 3.833619 4.127218 4.753410 6.080424 6.088736 2.358132 8.119583 6.591205 5.203685 5.586906 7.308177 7.706911 4.542605 5.800997 3.904536 6.530760 5.588614 7.344943 4.230019 6.325293 3.615292 5.945011 4.672957 1.396047 2.431221 0.000000 4.737649 4.406081 5.630208 5.249629 4.431340 3.714790 8.149709 5.150097 4.198085 3.954754 5.552821 6.499396 3.683891 4.384359 3.907219 5.964442 5.380095 7.144910 4.378063 6.184444 4.246633 6.132290 5.226668 2.406094 1.397787 2.790345 0.000000 4.201095 3.475958 5.950302 6.639082 6.448497 3.645970 9.024584 6.532434 5.239039 5.634273 6.966789 7.815994 4.280248 6.147374 3.704827 7.307003 6.537269 8.204524 5.229805 7.356570 4.786126 7.069543 5.855856 2.408335 2.799505 1.393615 2.411846 0.000000 4.640505 3.639069 6.330624 6.278464 5.737352 4.181552 9.042652 5.848668 4.766874 4.896179 6.100776 7.246547 3.844062 5.533108 3.704891 7.065951 6.455897 8.120501 5.297359 7.303973 5.047126 7.157545 6.094268 2.787794 2.429614 2.423432 1.395304 1.397879 0.000000 2.722033 4.440602 7.146066 2.427733 3.908874 5.009125 4.713355 2.193726 1.084379 2.204638 3.520927 2.696325 2.165632 2.731112 2.701549 3.691745 4.194428 4.074385 3.673337 5.589308 4.788809 6.386927 6.038772 4.655526 4.385959 5.221592 4.719504 5.510325 5.280352 0.000000 4.959077 5.219827 7.267621 3.293853 2.561857 5.523231 6.604153 2.221911 2.250925 1.084484 2.670246 3.529350 2.794050 2.122290 3.974350 4.472373 4.824340 5.600420 4.480567 5.918023 5.289805 6.592286 6.296872 4.705325 3.596877 5.461150 3.366462 5.308262 4.352160 3.103299 0.000000 5.598524 5.337441 10.436270 5.214148 5.677717 8.283317 7.738452 2.156451 3.069867 3.459897 1.095394 2.816550 3.304275 4.773301 4.416840 6.640590 7.479618 7.137730 7.158297 8.778220 8.191854 9.665195 9.385881 7.468947 6.728237 7.783695 6.270077 7.395720 6.634531 3.841295 3.659445 0.000000 5.528320 4.956745 9.469057 4.958034 4.768768 7.413354 7.983281 2.189949 2.823764 2.695771 1.092552 3.493228 2.839178 4.110303 4.113806 6.338860 6.933721 7.170131 6.526002 8.139232 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0.1745983 0.1400445 0.0966926 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= 781 781 781 781 781 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= 1.26D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.82D-07 NBFU= 759 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= 787 787 787 787 787 MxSgAt= 47 MxSgA2= 47. 1 1.18975034e+00 1.49003548e+00 -1.87465114e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.000361178 -0.000142333 0.000270575 0.000251238 0.000032207 -0.000190698 0.001552032 -0.003756219 0.000700577 0.000183118 -0.001071788 0.004153935 -0.003401442 0.001834057 -0.004807201 0.000632709 0.001781278 0.000109133 -0.004196513 -0.006944482 0.015447429 -0.000496251 0.000211434 -0.000716825 0.000021726 -0.000315773 -0.000953643 0.001790011 -0.000845151 0.001203792 -0.000165158 -0.000204344 0.000605520 0.000312440 0.000190147 -0.000304091 -0.000478694 -0.001944672 -0.002243584 0.000602520 -0.000260333 0.001940194 0.000814649 0.003324941 0.003402365 0.000868169 0.000775852 -0.001580399 0.000335825 -0.002542212 -0.000417595 0.004100101 0.006309883 -0.013457079 0.001910024 0.000073833 0.000866417 -0.001199992 -0.000622754 -0.000291699 0.001987196 -0.000328804 0.000229367 -0.001148176 -0.001210104 0.000164337 -0.002571277 0.008409766 -0.001471132 -0.003513216 -0.000614362 0.001519207 -0.000135856 -0.001142093 -0.001513128 0.000179773 0.000859967 0.001171291 -0.000046390 -0.000800612 -0.000267528 0.000674095 0.000391124 0.000050121 0.001071862 0.000093963 -0.000193862 -0.000781839 0.000287359 0.001354122 0.000106645 0.000668839 -0.001266566 0.000719788 -0.000251997 0.000265423 0.000353440 0.000682846 -0.000622860 0.000049797 -0.000548423 -0.000585437 -0.000227268 -0.000653967 -0.000377623 -0.000974461 0.000148042 0.000512071 0.000421911 -0.000464161 0.000507059 0.000706540 -0.000098824 -0.000733829 -0.000266276 -0.000357368 -0.001429343 0.001037095 -0.000526329 0.000168137 -0.000655381 -0.000976944 -0.000137918 -0.000709325 0.000530487 -0.000273791 -0.000755004 -0.000888862 -0.000198055 -0.000480102 0.000542226 0.000781141 0.000111404 -0.000585372 -0.001124472 0.000800853 0.000775335 0.000332238 0.000968839 0.000174697 -0.000596094 0.015447429 0.002402328 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.22444479400 -2150.22445545913 -0.000010665131 -2150.22445536715 0.000000091976 -2150.22445560719 -0.000000240037 -2150.22445561335 -0.000000006159 -2150.22445561503 -0.000000001681 -2150.22445561567 -0.000000000637 -2150.22445561504 0.000000000629 -2150.22445561530 -0.000000000265 -2150.22445561517 0.000000000135 -2150.22445562 10 2.143020505933e+03 -1.141039232937e+04 3.939458149515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829882710 LenY= 2829256238 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) PT234714S Wed Oct 2 16:51:02 2024 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 0.093445 0.095593 -0.191306 0.148355 -0.238301 -0.076236 -0.323977 0.492378 0.031129 0.174907 -0.520765 -0.529871 -1.669802 -0.729906 0.927326 0.492263 0.708598 -0.523280 0.427723 -0.693758 -0.597324 0.070339 0.029575 -0.351305 0.155635 -0.497510 0.053315 0.029855 -0.319686 0.199792 0.221930 0.175161 0.158956 0.171363 0.166063 0.160955 0.167381 0.201891 0.267663 0.214179 0.177153 0.186443 0.191678 0.167562 0.169807 0.171267 0.163348 -0.00000 -101.57138 -101.56938 -24.70604 -19.19300 -19.17969 -19.13367 -14.33805 -10.32692 -10.29432 -10.28704 -10.27421 -10.25598 -10.24562 -10.23795 -10.21070 -10.20933 -10.20108 -10.20044 -10.19993 -10.19502 -10.19476 -10.19409 -10.17901 -10.17823 -10.17773 -10.17619 -10.17130 -10.16046 -10.15832 -9.48608 -9.48400 -7.25084 -7.24887 -7.24073 -7.24051 -7.23855 -7.23844 -1.24388 -1.13487 -1.09407 -1.04662 -0.93738 -0.92256 -0.89609 -0.88878 -0.86228 -0.84209 -0.82029 -0.78154 -0.77331 -0.76067 -0.75499 -0.74192 -0.73151 -0.69318 -0.67316 -0.65742 -0.64141 -0.61807 -0.60683 -0.60201 -0.58387 -0.56569 -0.56357 -0.55388 -0.54357 -0.52741 -0.51231 -0.50579 -0.50042 -0.49293 -0.49112 -0.48736 -0.47570 -0.47177 -0.46510 -0.45360 -0.44657 -0.44019 -0.43858 -0.43321 -0.43036 -0.42410 -0.41900 -0.41299 -0.41027 -0.40467 -0.39982 -0.39463 -0.38877 -0.38479 -0.38029 -0.37669 -0.37630 -0.36766 -0.36636 -0.36260 -0.35096 -0.34948 -0.34561 -0.34250 -0.33542 -0.33415 -0.33156 -0.32087 -0.31180 -0.28993 -0.27607 -0.26545 -0.26205 -0.24387 -0.23602 -0.04589 -0.03555 -0.03254 -0.01887 -0.01730 -0.00935 -0.00707 -0.00447 0.00353 0.00991 0.01205 0.01502 0.01692 0.02094 0.02576 0.02966 0.03430 0.03684 0.03915 0.04269 0.04873 0.05296 0.05416 0.05700 0.06030 0.06237 0.06794 0.07244 0.07441 0.08006 0.08310 0.08750 0.08856 0.09035 0.09199 0.09426 0.09770 0.09933 0.10225 0.10663 0.10965 0.11253 0.11669 0.11832 0.12044 0.12284 0.12386 0.12682 0.12877 0.13282 0.13587 0.13938 0.14017 0.14216 0.14259 0.14751 0.15001 0.15326 0.15461 0.15625 0.16035 0.16220 0.16619 0.16727 0.17022 0.17162 0.17388 0.17739 0.17891 0.18273 0.18550 0.18680 0.18964 0.18989 0.19416 0.19761 0.20117 0.20259 0.20424 0.20511 0.20921 0.21015 0.21434 0.21499 0.21594 0.21996 0.22196 0.22377 0.22511 0.22740 0.22979 0.23179 0.23247 0.23775 0.23882 0.23965 0.24336 0.24415 0.24733 0.24745 0.24966 0.25335 0.25471 0.25632 0.26014 0.26204 0.26517 0.26568 0.26854 0.27045 0.27113 0.27394 0.27781 0.27971 0.28224 0.28344 0.28564 0.28830 0.29170 0.29519 0.29762 0.30085 0.30213 0.30515 0.31019 0.31047 0.31301 0.31711 0.32193 0.32587 0.32782 0.32827 0.33231 0.33505 0.34211 0.34241 0.34813 0.34832 0.35351 0.35973 0.36198 0.36657 0.36872 0.37200 0.37374 0.37570 0.38249 0.38309 0.38641 0.39141 0.39589 0.39796 0.39933 0.40821 0.41249 0.41820 0.42414 0.42758 0.43469 0.44044 0.44554 0.45304 0.45480 0.46382 0.47026 0.47724 0.48060 0.48563 0.48988 0.49335 0.49706 0.50793 0.51256 0.51852 0.52007 0.52889 0.53186 0.53845 0.54177 0.55328 0.56024 0.56301 0.56688 0.57471 0.57781 0.57925 0.58641 0.58750 0.59329 0.59610 0.60174 0.60325 0.60678 0.61741 0.61897 0.62833 0.63165 0.63331 0.63748 0.63827 0.65100 0.65335 0.65890 0.66055 0.66584 0.67106 0.67605 0.67717 0.67866 0.68380 0.68752 0.69292 0.69446 0.69726 0.69975 0.70308 0.70951 0.71111 0.71382 0.71713 0.72318 0.72517 0.72913 0.73027 0.73494 0.73871 0.73932 0.75180 0.75701 0.76330 0.76425 0.76806 0.77403 0.77887 0.78117 0.78724 0.79340 0.79657 0.79778 0.80140 0.80659 0.80886 0.81822 0.82112 0.82873 0.83313 0.83810 0.83939 0.84704 0.84999 0.85769 0.86234 0.87086 0.87643 0.88140 0.88989 0.89416 0.89797 0.90210 0.90532 0.91132 0.91575 0.92121 0.93309 0.93471 0.94133 0.94776 0.94835 0.95361 0.95944 0.96898 0.97096 0.98180 0.98332 0.99042 0.99303 1.00597 1.01225 1.01510 1.02029 1.02485 1.03110 1.03494 1.03705 1.04499 1.04619 1.05552 1.06153 1.06871 1.07212 1.08798 1.09446 1.09642 1.09749 1.10817 1.11898 1.12587 1.13020 1.14119 1.14362 1.15120 1.16180 1.17072 1.18221 1.19704 1.20201 1.20678 1.22050 1.22635 1.23380 1.23735 1.25120 1.25779 1.27148 1.27916 1.28901 1.29152 1.31556 1.32699 1.32878 1.33540 1.35455 1.36483 1.37311 1.38328 1.39147 1.39800 1.40107 1.42246 1.43929 1.44550 1.45009 1.45528 1.46079 1.47488 1.47732 1.48567 1.49210 1.49568 1.50966 1.51181 1.51830 1.52201 1.52683 1.53621 1.53964 1.54354 1.54560 1.55513 1.56319 1.57751 1.57997 1.58138 1.58585 1.59335 1.59881 1.60292 1.60796 1.62240 1.62650 1.63533 1.64407 1.64790 1.65323 1.66144 1.67140 1.67673 1.68209 1.68779 1.69762 1.70766 1.71281 1.71642 1.72119 1.72516 1.73214 1.73543 1.73999 1.75476 1.76471 1.77718 1.78233 1.78698 1.78922 1.80463 1.80905 1.81566 1.82601 1.82758 1.83679 1.84625 1.85436 1.85916 1.86514 1.87753 1.89333 1.90178 1.90978 1.91296 1.92297 1.92689 1.93236 1.93826 1.94313 1.95141 1.96170 1.96993 1.97575 1.98202 1.98818 1.99856 2.00277 2.00888 2.01318 2.02072 2.02794 2.03266 2.04670 2.05146 2.05827 2.07160 2.07472 2.08716 2.09469 2.09880 2.10600 2.11447 2.11742 2.12168 2.14458 2.15037 2.16260 2.17244 2.19347 2.20317 2.21152 2.22579 2.23272 2.23881 2.24757 2.25904 2.27927 2.29393 2.31522 2.31924 2.32149 2.33426 2.34479 2.35186 2.35755 2.36967 2.39014 2.40647 2.41535 2.42669 2.43641 2.45583 2.45809 2.46688 2.48196 2.48930 2.49545 2.50549 2.52221 2.53672 2.54812 2.55239 2.56538 2.57924 2.58153 2.59481 2.61100 2.62809 2.63213 2.63772 2.63996 2.65354 2.66244 2.67178 2.68273 2.69834 2.71387 2.71806 2.72552 2.73335 2.73636 2.73934 2.75035 2.75714 2.76671 2.77136 2.77788 2.78654 2.79489 2.79701 2.80471 2.81556 2.82568 2.82801 2.83241 2.84087 2.84845 2.85414 2.86090 2.86732 2.87773 2.88735 2.89586 2.90133 2.90953 2.91602 2.92708 2.93668 2.94308 2.95448 2.95940 2.96880 2.97916 2.99156 3.00264 3.00556 3.01259 3.04860 3.05477 3.07696 3.08489 3.09709 3.10588 3.11033 3.11427 3.12214 3.13026 3.14125 3.14947 3.17310 3.18055 3.18369 3.20192 3.20510 3.20966 3.23480 3.24813 3.27192 3.28489 3.32556 3.34322 3.36026 3.37296 3.37957 3.40316 3.41811 3.42268 3.45686 3.46999 3.54359 3.55013 3.57289 3.57933 3.60382 3.64246 3.64878 3.66537 3.69799 3.70572 3.73650 3.77850 3.78243 3.79762 3.82163 3.83565 3.84797 3.85907 3.89667 3.90223 3.96899 3.97526 3.98884 4.00264 4.01453 4.03849 4.07241 4.09091 4.10439 4.13413 4.16210 4.17571 4.18059 4.19294 4.23291 4.25536 4.31308 4.32272 4.53846 4.56681 4.62858 4.84451 4.85240 4.87176 5.12873 5.13652 5.15953 5.25468 5.43236 5.44414 5.66002 5.87334 5.90062 6.34153 6.46130 6.74597 9.79160 9.83922 23.55491 23.55559 23.63527 23.77657 23.80581 23.86724 23.89045 23.91888 23.94935 23.96010 23.97290 23.99070 24.00081 24.02077 24.04160 24.07989 24.09032 24.10249 24.17233 24.18894 24.19955 24.35616 25.99145 26.05727 26.10448 26.24217 26.65868 26.70166 35.87452 49.94105 49.98691 50.02708 66.80647 215.79041 215.84478 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 0.074591 0.217231 -0.196223 0.142947 -0.254276 -0.080326 -0.327614 0.532938 -0.274181 0.109616 -0.515008 -0.538580 -1.091732 -0.663440 0.511092 0.547456 0.660245 -0.511574 0.428148 -0.629147 -0.593832 0.041458 0.001387 -0.436015 0.232474 -0.299638 -0.098360 -0.189594 -0.121388 0.204151 0.220785 0.175013 0.158273 0.170503 0.167166 0.159120 0.165640 0.203934 0.263681 0.209726 0.176435 0.186360 0.194022 0.166391 0.166561 0.171330 0.162252 -0.00000 1.19584646e+00 1.48580139e+00 -1.82214535e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0395 3.7765 -4.6314 6.7046 -170.2944 -192.3300 -200.4890 4.0724 0.9155 -12.9226 17.4101 -4.6255 -12.7845 4.0724 0.9155 -12.9226 -73.1674 34.0516 -21.2439 96.8472 0.7827 -83.9130 59.1364 -51.0588 -31.2970 29.3173 -7004.0203 -6147.7551 -1949.4285 66.3458 175.3488 42.6047 -308.7924 75.3051 -130.5007 -2325.1043 -1720.3202 -1464.2590 -140.0708 158.0037 187.0412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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Gaussian 16 GINC-HAMILTON23 APULGAR Optimization Cyfluthrin CONF1 water EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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Optimization Cyfluthrin CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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: "/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G3_insecticides/Cyfluthrin/neutral/gaussian/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 1.7512 1.7504 1.3556 1.3601 1.44 1.2163 1.3805 1.3984 1.1537 1.5102 1.5325 1.5176 1.5167 1.5404 1.47 1.082 1.4724 1.0824 1.0943 1.0909 1.0937 1.0943 1.0886 1.0941 1.3319 1.0835 1.5235 1.4673 1.093 1.3913 1.3951 1.3892 1.0823 1.3923 1.0834 1.3914 1.3849 1.0828 1.3934 1.3932 1.3961 1.0817 1.3913 1.0833 1.3928 1.0841 1.3961 1.0835 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.8973 118.7814 120.0669 117.8583 115.0903 120.8274 112.9266 122.865 114.1873 120.0748 113.0254 115.1695 125.1657 114.9667 120.6093 116.823 111.3152 109.9587 112.9709 109.5579 108.3753 108.0051 107.8306 110.2343 112.811 109.0482 108.4918 107.915 108.2051 125.0706 118.3757 116.5338 122.1771 113.4492 124.351 113.6042 124.157 122.2223 111.496 105.1751 110.2939 111.7561 109.9673 108.009 119.4871 120.0027 120.4646 119.8642 121.4185 118.6126 119.8528 120.2617 119.8797 121.9489 119.0441 118.9985 118.9688 121.612 119.3854 118.7971 119.468 121.7273 123.4447 115.4165 121.113 118.8374 121.1664 119.9955 119.3011 119.3131 121.3846 120.8058 118.9425 120.2517 120.492 119.3246 120.1753 119.4467 120.3005 120.2485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 -1 -2 180.9867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3436 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 8.7769 -169.5615 70.8696 -167.8266 -51.6057 -57.8449 123.2217 -16.3737 165.4616 4.8004 152.4984 -139.797 7.9011 -140.5629 4.3734 0.7283 145.6645 -82.2176 38.9941 159.2275 -151.6714 -30.4597 89.7737 63.9953 -174.7931 -54.5596 -149.736 -28.2868 91.9634 -78.8075 42.6417 162.8918 63.2455 -175.3052 -55.0551 131.8257 -8.7457 -9.4457 -150.017 152.7745 -25.5422 -135.1281 46.5553 5.3633 -172.9533 -48.2946 133.409 23.169 -155.1275 165.6952 -12.6013 3.3948 -175.0324 -178.2606 3.3122 22.2258 -155.3266 -95.1669 87.2807 144.8885 -32.6639 -174.0514 2.1755 3.4895 179.7164 176.8978 -2.226 -0.6304 -179.7542 177.3039 -3.7622 0.9715 179.9054 -1.8785 -179.7514 177.2487 -0.6243 -0.7989 -179.7886 -179.7641 1.2462 -177.4028 1.5803 0.5184 179.5014 -178.5792 1.7175 -0.5155 179.7813 178.1808 -2.211 -0.0305 179.5778 0.6271 -179.3017 -179.666 0.4052 0.4767 179.4493 -179.1232 -0.1506 -0.1932 -179.4371 179.7347 0.4908 -0.3665 178.8778 -179.3303 -0.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00178 0.00232 0.00250 0.00520 0.00589 0.01249 0.01567 0.01679 0.01724 0.01773 0.01786 0.01813 0.01869 0.01897 0.01996 0.02100 0.02181 0.02207 0.02287 0.02336 0.02421 0.02526 0.02549 0.02664 0.02777 0.02907 0.02964 0.03061 0.03142 0.03247 0.03480 0.03905 0.04318 0.04410 0.04489 0.04557 0.04659 0.05690 0.05931 0.06068 0.06290 0.06472 0.07119 0.07779 0.08783 0.10038 0.10569 0.10605 0.11032 0.11040 0.11414 0.11468 0.11794 0.11854 0.12061 0.12079 0.12299 0.12353 0.12522 0.12627 0.13284 0.13926 0.14271 0.14784 0.15976 0.16164 0.16639 0.17258 0.18027 0.18253 0.18296 0.18399 0.18971 0.19001 0.19211 0.19349 0.19989 0.20359 0.21216 0.21906 0.22014 0.22685 0.24578 0.24989 0.25508 0.26300 0.26679 0.27387 0.29903 0.29986 0.30258 0.31160 0.31994 0.32655 0.32834 0.32994 0.33101 0.33160 0.33543 0.33739 0.33963 0.34330 0.34821 0.35203 0.35585 0.35608 0.35737 0.35848 0.35882 0.35938 0.36026 0.36086 0.36169 0.36229 0.36263 0.36966 0.37339 0.39848 0.41138 0.41380 0.42641 0.43848 0.44374 0.46048 0.46625 0.46891 0.47575 0.50011 0.51730 0.55891 0.62143 0.79515 1.21147 2.55445 Angle between quadratic step and forces= 76.77 degrees. 1 2 3 0.00170206 0.00000613 0.00000000 0.00000086 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 3.30928 3.30772 2.56169 2.57023 2.72130 2.29839 2.60874 2.64268 2.18011 2.85390 2.89607 2.86790 2.86616 2.91085 2.77792 2.04475 2.78249 2.04544 2.06787 2.06141 2.06681 2.06797 2.05723 2.06749 2.51697 2.04756 2.87892 2.77274 2.06539 2.62913 2.63629 2.62526 2.04533 2.63097 2.04740 2.62936 2.61704 2.04621 2.63309 2.63269 2.63832 2.04403 2.62927 2.04721 2.63194 2.04857 2.63823 2.04751 2.04724 2.04024 2.07313 2.09556 2.05701 2.00870 2.10884 1.97094 2.14440 1.99294 2.09570 1.97266 2.01009 2.18455 2.00655 2.10503 2.03895 1.94282 1.91914 1.97171 1.91215 1.89151 1.88504 1.88200 1.92395 1.96892 1.90325 1.89354 1.88347 1.88854 2.18289 2.06605 2.03390 2.13239 1.98006 2.17033 1.98277 2.16695 2.13318 1.94597 1.83565 1.92499 1.95051 1.91929 1.88511 2.08544 2.09444 2.10250 2.09203 2.11915 2.07018 2.09183 2.09896 2.09230 2.12841 2.07771 2.07692 2.07640 2.12253 2.08367 2.07340 2.08511 2.12454 2.15452 2.01440 2.11382 2.07410 2.11475 2.09432 2.08220 2.08241 2.11856 2.10846 2.07594 2.09879 2.10298 2.08261 2.09746 2.08474 2.09964 2.09873 3.15881 3.11268 0.15319 -2.95941 1.23691 -2.92913 -0.90069 -1.00958 2.15062 -0.28577 2.88785 0.08378 2.66160 -2.43992 0.13790 -2.45328 0.07633 0.01271 2.54233 -1.43497 0.68058 2.77905 -2.64717 -0.53162 1.56685 1.11693 -3.05071 -0.95224 -2.61339 -0.49370 1.60506 -1.37545 0.74424 2.84300 1.10384 -3.05965 -0.96089 2.30079 -0.15264 -0.16486 -2.61829 2.66642 -0.44579 -2.35843 0.81254 0.09361 -3.01860 -0.84290 2.32843 0.40438 -2.70748 2.89193 -0.21993 0.05925 -3.05489 -3.11123 0.05781 0.38791 -2.71096 -1.66098 1.52334 2.52878 -0.57009 -3.03777 0.03797 0.06090 3.13664 3.08745 -0.03885 -0.01100 -3.13730 3.09454 -0.06566 0.01696 3.13994 -0.03279 -3.13725 3.09357 -0.01090 -0.01394 -3.13790 -3.13748 0.02175 -3.09626 0.02758 0.00905 3.13289 -3.11680 0.02998 -0.00900 3.13777 3.10984 -0.03859 -0.00053 3.13422 0.01095 -3.12940 -3.13576 0.00707 0.00832 3.13198 -3.12629 -0.00263 -0.00337 -3.13177 3.13696 0.00857 -0.00640 3.12201 -3.12990 -0.00150 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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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2.72135 2.29839 2.60884 2.64266 2.18014 2.85383 2.89598 2.86797 2.86617 2.91111 2.77788 2.04478 2.78248 2.04545 2.06788 2.06141 2.06681 2.06796 2.05724 2.06750 2.51696 2.04758 2.87892 2.77273 2.06541 2.62915 2.63631 2.62522 2.04533 2.63101 2.04741 2.62930 2.61707 2.04622 2.63308 2.63276 2.63838 2.04402 2.62924 2.04721 2.63191 2.04858 2.63827 2.04752 2.04725 2.04021 2.07291 2.09552 2.05709 2.00860 2.10893 1.97088 2.14450 1.99288 2.09573 1.97251 2.01016 2.18484 2.00650 2.10497 2.03879 1.94281 1.91914 1.97171 1.91212 1.89152 1.88506 1.88200 1.92397 1.96889 1.90322 1.89355 1.88349 1.88856 2.18291 2.06601 2.03391 2.13237 1.98010 2.17031 1.98278 2.16692 2.13320 1.94601 1.83567 1.92499 1.95047 1.91931 1.88508 2.08538 2.09455 2.10244 2.09206 2.11923 2.07005 2.09185 2.09897 2.09226 2.12810 2.07800 2.07694 2.07638 2.12250 2.08371 2.07341 2.08511 2.12453 2.15468 2.01428 2.11378 2.07411 2.11484 2.09422 2.08222 2.08242 2.11852 2.10848 2.07590 2.09881 2.10300 2.08260 2.09745 2.08471 2.09967 2.09873 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Displacement| 0.000036 0.000006 0.006602 0.001702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.629129e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3177.7359552455 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 -0.0642018192 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.930055 0.000000 6.909502 8.530507 0.000000 4.693684 6.583444 6.275963 0.000000 5.987934 7.157064 6.095398 2.256336 0.000000 4.296036 5.854029 2.714718 4.984847 5.238020 0.000000 6.230413 8.853514 7.118198 3.319464 5.200359 6.441147 0.000000 4.607643 5.271181 8.553726 3.071669 3.681962 6.621703 5.827272 0.000000 3.170328 4.106257 7.500417 2.846339 3.720587 5.330021 5.595867 1.510221 0.000000 4.461832 5.245893 7.215702 2.368926 2.380830 5.452726 5.604092 1.532537 1.540357 0.000000 5.523853 5.413159 9.717648 4.524000 4.667745 7.721262 7.307136 1.517628 2.623081 2.573786 0.000000 5.278590 6.419076 9.150164 3.049912 4.184727 7.390587 5.071721 1.516704 2.592653 2.651670 2.529214 0.000000 2.731278 2.706290 7.767466 4.177354 4.755242 5.329568 6.850197 2.617474 1.470013 2.608276 3.071150 3.866796 0.000000 5.006029 6.324533 6.372579 1.360107 1.216255 5.061861 4.637567 2.667587 2.617341 1.472432 3.877973 3.159397 3.812557 0.000000 1.751195 1.750371 7.585390 4.867704 5.669850 4.954487 7.145807 3.819531 2.486960 3.750761 4.340875 4.879388 1.331923 4.731878 0.000000 5.558914 7.702651 5.633720 1.440049 2.677246 4.936694 2.620591 4.498507 4.227640 3.692334 5.929198 4.318832 5.472557 2.386580 6.009390 0.000000 5.398340 7.549440 4.112978 2.449996 3.070341 3.682592 3.474831 5.351126 4.716322 4.261245 6.741938 5.494421 5.676725 3.030602 5.987367 1.523458 0.000000 5.789420 8.252599 6.387050 2.309291 4.070043 5.683532 1.153665 5.103505 4.853192 4.665395 6.591077 4.553846 6.130710 3.575701 6.528638 1.467269 2.476059 0.000000 4.292398 6.391491 3.627846 2.782669 3.453494 2.421851 4.241788 5.164753 4.184571 4.033827 6.501469 5.588123 4.848461 3.188610 4.940487 2.518566 1.391277 3.345932 0.000000 6.655471 8.765005 3.630449 3.708410 3.832968 4.171132 4.137844 6.632183 6.064146 5.466705 7.977175 6.744451 6.985346 4.141723 7.274184 2.528362 1.395063 3.287113 2.418670 0.000000 4.782220 6.649791 2.364482 4.137221 4.390367 1.380488 5.412692 6.302421 5.200227 5.071018 7.533169 6.882152 5.569866 4.336195 5.459185 3.796516 2.406337 4.594829 1.389225 2.791304 0.000000 6.980778 8.969387 2.366973 4.821784 4.732698 3.670244 5.308981 7.574005 6.822957 6.299464 8.865600 7.864910 7.523619 5.106203 7.648689 3.808149 2.412094 4.539322 2.793517 1.392252 2.424975 0.000000 6.157369 7.999587 1.355590 4.969578 4.940923 2.388884 5.840114 7.409501 6.436652 6.107841 8.646709 7.902234 6.890885 5.160273 6.839136 4.279314 2.757705 5.057417 2.395847 2.392474 1.391396 1.384877 0.000000 3.918495 4.828658 3.776701 5.040688 5.022308 1.398445 7.104538 6.045168 4.733077 4.870755 6.940580 7.051939 4.452710 4.811214 4.111055 5.343150 4.318128 6.255246 3.021925 5.001190 2.391733 4.665801 3.473438 0.000000 4.395180 4.937508 4.304525 4.571938 4.042574 2.458647 7.147180 5.330096 4.226597 4.004025 6.099432 6.458142 4.044155 3.996092 4.113029 5.017271 4.184518 6.161493 3.128048 4.899499 2.851512 4.760573 3.821009 1.393370 0.000000 3.773423 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0.1745983 0.1400445 0.0966926 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= 1.26D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.82D-07 NBFU= 759 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= 787 787 787 787 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22445561532 -2150.22445562 1 2.143020505498e+03 -1.141039232845e+04 3.939458149033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829882710 LenY= 2829256238 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. 14504 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 780000000 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= 7.25D-14 1.00D-09 XBig12= 3.30D+02 4.81D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.25D-14 1.00D-09 XBig12= 6.13D+01 1.16D+00. 141 vectors produced by pass 2 Test12= 7.25D-14 1.00D-09 XBig12= 1.23D+00 5.13D-02. 141 vectors produced by pass 3 Test12= 7.25D-14 1.00D-09 XBig12= 5.96D-03 4.82D-03. 141 vectors produced by pass 4 Test12= 7.25D-14 1.00D-09 XBig12= 1.86D-05 2.55D-04. 133 vectors produced by pass 5 Test12= 7.25D-14 1.00D-09 XBig12= 3.77D-08 1.12D-05. 60 vectors produced by pass 6 Test12= 7.25D-14 1.00D-09 XBig12= 5.69D-11 6.15D-07. 3 vectors produced by pass 7 Test12= 7.25D-14 1.00D-09 XBig12= 8.88D-14 2.89D-08. 2 vectors produced by pass 8 Test12= 7.25D-14 1.00D-09 XBig12= 1.51D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 903 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 422.25 Bohr**3. 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1.50966 1.51181 1.51830 1.52201 1.52683 1.53621 1.53964 1.54354 1.54560 1.55513 1.56319 1.57751 1.57997 1.58138 1.58585 1.59335 1.59881 1.60292 1.60796 1.62240 1.62650 1.63533 1.64407 1.64790 1.65323 1.66144 1.67140 1.67673 1.68209 1.68779 1.69762 1.70766 1.71281 1.71642 1.72119 1.72516 1.73214 1.73543 1.73999 1.75476 1.76471 1.77718 1.78233 1.78698 1.78922 1.80463 1.80905 1.81566 1.82601 1.82758 1.83679 1.84625 1.85436 1.85916 1.86514 1.87753 1.89333 1.90178 1.90978 1.91296 1.92297 1.92689 1.93236 1.93826 1.94313 1.95141 1.96170 1.96993 1.97575 1.98202 1.98818 1.99856 2.00277 2.00888 2.01318 2.02072 2.02794 2.03266 2.04670 2.05146 2.05827 2.07160 2.07472 2.08716 2.09469 2.09880 2.10600 2.11447 2.11742 2.12168 2.14458 2.15037 2.16260 2.17244 2.19347 2.20317 2.21152 2.22579 2.23272 2.23881 2.24757 2.25904 2.27927 2.29393 2.31522 2.31924 2.32149 2.33426 2.34479 2.35186 2.35755 2.36967 2.39014 2.40647 2.41535 2.42669 2.43641 2.45583 2.45809 2.46688 2.48196 2.48930 2.49545 2.50549 2.52221 2.53672 2.54812 2.55239 2.56538 2.57924 2.58153 2.59481 2.61100 2.62809 2.63213 2.63772 2.63996 2.65354 2.66244 2.67178 2.68273 2.69834 2.71387 2.71806 2.72552 2.73335 2.73636 2.73934 2.75035 2.75714 2.76671 2.77136 2.77788 2.78654 2.79489 2.79701 2.80471 2.81556 2.82568 2.82801 2.83241 2.84087 2.84845 2.85414 2.86090 2.86732 2.87773 2.88735 2.89586 2.90133 2.90953 2.91602 2.92708 2.93668 2.94308 2.95448 2.95940 2.96880 2.97916 2.99156 3.00264 3.00556 3.01259 3.04860 3.05477 3.07696 3.08489 3.09709 3.10588 3.11033 3.11427 3.12214 3.13026 3.14125 3.14947 3.17310 3.18055 3.18369 3.20192 3.20510 3.20966 3.23480 3.24813 3.27192 3.28489 3.32556 3.34322 3.36026 3.37296 3.37957 3.40316 3.41811 3.42268 3.45686 3.46999 3.54359 3.55013 3.57289 3.57933 3.60382 3.64246 3.64878 3.66537 3.69799 3.70572 3.73650 3.77850 3.78243 3.79762 3.82163 3.83565 3.84797 3.85907 3.89667 3.90223 3.96899 3.97526 3.98884 4.00264 4.01453 4.03849 4.07241 4.09091 4.10439 4.13413 4.16210 4.17571 4.18059 4.19294 4.23291 4.25536 4.31308 4.32272 4.53846 4.56681 4.62858 4.84451 4.85240 4.87176 5.12873 5.13652 5.15953 5.25468 5.43236 5.44414 5.66002 5.87334 5.90062 6.34153 6.46130 6.74597 9.79160 9.83922 23.55491 23.55559 23.63527 23.77657 23.80581 23.86724 23.89045 23.91888 23.94935 23.96010 23.97290 23.99070 24.00081 24.02077 24.04160 24.07989 24.09032 24.10249 24.17233 24.18894 24.19955 24.35616 25.99145 26.05727 26.10448 26.24217 26.65868 26.70166 35.87452 49.94105 49.98691 50.02708 66.80647 215.79041 215.84478 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 0.074591 0.217231 -0.196223 0.142947 -0.254275 -0.080326 -0.327614 0.532938 -0.274181 0.109616 -0.515008 -0.538580 -1.091732 -0.663440 0.511091 0.547456 0.660245 -0.511574 0.428148 -0.629147 -0.593832 0.041458 0.001387 -0.436015 0.232474 -0.299638 -0.098360 -0.189594 -0.121388 0.204151 0.220785 0.175013 0.158273 0.170503 0.167166 0.159120 0.165640 0.203934 0.263681 0.209726 0.176435 0.186360 0.194022 0.166391 0.166561 0.171330 0.162252 -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 0.074591 0.217231 -0.196223 0.142947 -0.254275 -0.080326 -0.327614 0.532938 -0.070030 0.330402 -0.011218 -0.046653 -0.887798 -0.663440 0.511091 0.811137 0.660245 -0.511574 0.637874 -0.452713 -0.593832 0.227818 0.001387 -0.436015 0.426496 -0.133247 0.068202 -0.018264 0.040864 0.00000 1.19584625e+00 1.48580141e+00 -1.82214594e+00 4.67550050e+02 -4.44613012e+01 4.20573250e+02 -3.14600772e+00 -3.00492556e+01 3.78625194e+02 -2.9797 -0.0007 0.0015 0.0016 5.5692 9.9531 16.7675 20.8258 26.2258 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 16.4565 20.8196 26.1302 31.9277 47.4072 56.2610 62.2069 68.8106 77.5343 87.5508 89.7661 107.1771 136.6556 146.5959 155.1456 175.3346 194.6021 218.7385 231.9956 240.4707 250.7632 257.4344 270.5348 292.9888 314.3579 324.7142 338.0147 350.4598 365.4491 386.7357 399.5044 421.4490 436.5784 442.9961 470.5868 472.9511 494.5425 503.7729 511.5899 519.3703 565.8754 574.5215 593.0507 606.9324 629.5597 639.3506 653.2905 661.9743 701.0342 721.9607 742.3537 759.3151 766.9766 778.1453 807.5868 824.6434 833.5224 835.9682 847.2225 856.8472 886.1166 912.4781 918.7888 935.9614 952.1772 970.4425 972.3739 985.0715 985.9896 995.2866 1003.5103 1008.4564 1012.8081 1021.6120 1043.4704 1045.8868 1072.8624 1103.0512 1106.2795 1126.4140 1129.3660 1153.0300 1157.6922 1174.2494 1189.5497 1215.8216 1233.9297 1237.3543 1260.4940 1277.5338 1286.4506 1310.3897 1315.9977 1321.2449 1326.4119 1339.6519 1348.4622 1358.8756 1375.9970 1414.1021 1421.6245 1448.3274 1449.4161 1474.7368 1479.5940 1481.7491 1492.8581 1504.9166 1515.1082 1531.3247 1623.8312 1629.8953 1640.9596 1648.3567 1668.4472 1693.6491 2323.0608 3026.0390 3029.8418 3081.7587 3081.9223 3086.6097 3110.8006 3135.6362 3173.0471 3179.1651 3181.6831 3185.8480 3190.0105 3191.3911 3192.7448 3200.1815 3206.1044 3207.0453 3207.8286 8.4333 6.9388 7.3162 9.9910 7.8156 5.0759 6.5457 6.9203 6.9733 10.3060 10.0330 5.7887 3.4992 5.7742 5.0259 3.0153 3.0433 1.7457 5.8201 3.9655 3.1087 2.5730 6.8512 6.9245 2.8638 4.0008 7.1458 8.5269 6.7154 4.8899 3.3969 2.9826 4.3947 7.0800 4.2964 3.7627 4.9594 3.0067 4.9866 3.3655 5.1833 6.3901 7.8101 6.5592 6.5687 5.6558 5.2985 5.7524 2.1789 4.9861 4.3152 1.8873 5.6327 3.2583 5.8470 5.9853 1.7613 1.2991 4.2793 3.3020 1.8892 1.4221 4.0874 1.8377 2.9059 1.5028 3.1317 1.4920 1.3586 1.4001 1.3044 1.9507 5.1272 2.3697 2.0952 3.3293 1.4733 1.5049 1.5838 2.1137 2.5994 2.9060 1.6690 1.0986 1.1396 2.1178 4.2290 3.3800 2.4229 3.7968 1.5475 1.7561 1.2481 2.1871 2.4633 1.9003 1.8824 1.8933 1.4671 1.3008 1.2307 1.9808 2.6784 1.0641 2.3164 1.0476 1.1181 1.1259 2.2443 3.0136 5.7832 6.5400 6.9506 6.9079 7.1750 11.4847 12.6671 1.0378 1.0386 1.0837 1.1023 1.1020 1.1015 1.0981 1.0868 1.0902 1.0895 1.0886 1.0904 1.0931 1.0875 1.0970 1.0933 1.0950 1.0933 0.0013 0.0018 0.0029 0.0060 0.0103 0.0095 0.0149 0.0193 0.0247 0.0465 0.0476 0.0392 0.0385 0.0731 0.0713 0.0546 0.0679 0.0492 0.1846 0.1351 0.1152 0.1005 0.2954 0.3502 0.1667 0.2485 0.4810 0.6170 0.5284 0.4309 0.3194 0.3121 0.4935 0.8186 0.5606 0.4959 0.7146 0.4496 0.7690 0.5349 0.9779 1.2427 1.6184 1.4236 1.5339 1.3621 1.3323 1.4852 0.6309 1.5312 1.4011 0.6411 1.9522 1.1624 2.2468 2.3981 0.7210 0.5349 1.8097 1.4283 0.8740 0.6976 2.0330 0.9485 1.5523 0.8338 1.7446 0.8530 0.7782 0.8171 0.7740 1.1688 3.0987 1.4572 1.3441 2.1457 0.9991 1.0788 1.1420 1.5802 1.9534 2.2763 1.3179 0.8925 0.9501 1.8445 3.7938 3.0490 2.2681 3.6510 1.5089 1.7766 1.2735 2.2495 2.5534 2.0093 2.0167 2.0598 1.6366 1.5326 1.4655 2.4481 3.3152 1.3635 2.9878 1.3551 1.4681 1.5024 3.0354 4.1636 8.9846 10.2364 11.0273 11.0585 11.7679 19.4095 40.2763 5.5988 5.6172 6.0638 6.1685 6.1859 6.2801 6.3614 6.4469 6.4919 6.4982 6.5100 6.5375 6.5597 6.5313 6.6194 6.6212 6.6355 6.6282 0.5867 0.4127 0.3820 1.5952 0.8334 0.1789 0.7815 4.9944 0.9463 7.7851 2.7889 5.1563 1.0640 2.4583 7.2124 1.1644 2.4892 0.2990 1.0915 2.3154 0.7655 2.8784 4.6186 6.6133 4.9322 2.7265 2.2233 4.6188 4.2648 8.4277 7.4531 0.3463 9.6723 14.8112 7.9360 10.8786 40.3957 25.6973 5.9094 5.6531 7.3766 7.3156 19.0581 28.8389 0.5215 25.6299 19.7635 7.6238 51.1127 8.0273 20.9552 104.7623 31.1285 46.4754 56.9217 52.1467 40.1531 7.9101 84.8156 56.6256 104.0880 15.8759 81.4363 31.7758 88.5337 7.1617 18.7937 21.6471 0.2777 22.3328 0.6601 41.5365 0.7688 9.3757 10.6635 274.8928 107.8974 22.4204 7.1151 238.3379 115.8973 24.4978 29.3827 2.7399 27.1708 39.5749 152.8396 447.8728 182.5409 533.5254 1.9854 39.0376 24.7407 65.9620 48.9864 15.7791 17.4598 28.5274 15.0056 11.9215 10.0468 37.3546 69.7341 4.4529 2.7975 6.6586 9.7591 10.4425 227.3514 278.1477 96.7987 88.0228 10.0027 14.6564 53.9853 980.8073 29.3412 22.6683 78.2389 8.6261 22.5785 62.8801 37.5528 19.2143 1.7348 0.2327 8.7318 5.8804 2.0464 23.4955 8.3186 10.7178 3.1362 0.3521 4.4891 0.11 -0.04 -0.09 0.14 0.10 -0.11 -0.16 0.02 -0.11 0.02 -0.05 0.03 0.02 0.01 0.02 -0.15 -0.08 -0.06 0.04 -0.08 0.05 -0.01 0.06 0.01 0.04 0.04 -0.00 0.02 0.03 0.01 -0.03 0.11 0.01 -0.05 0.03 0.04 0.08 0.08 -0.04 0.02 -0.01 0.02 0.11 0.05 -0.07 0.02 -0.02 0.02 -0.03 -0.01 -0.03 0.03 -0.05 0.04 -0.06 -0.05 -0.03 -0.04 0.04 -0.05 -0.10 -0.04 -0.06 -0.08 0.05 -0.08 -0.11 0.01 -0.08 -0.08 -0.07 0.05 0.01 -0.05 0.07 -0.12 -0.06 0.13 0.07 -0.04 0.17 -0.06 -0.05 0.24 0.04 -0.04 0.26 0.05 0.01 0.00 0.02 0.06 -0.00 -0.04 0.13 0.00 -0.01 0.13 -0.01 -0.07 0.11 0.02 -0.08 0.02 0.05 -0.03 -0.01 0.04 -0.06 0.05 0.03 0.08 0.14 -0.03 0.03 0.01 0.03 -0.05 -0.08 -0.02 -0.01 0.07 -0.04 -0.09 0.09 -0.10 0.04 -0.05 0.01 -0.20 -0.07 0.12 0.15 -0.04 0.19 -0.09 -0.05 0.30 0.08 -0.04 0.34 -0.08 0.07 0.02 -0.01 0.03 0.15 -0.09 0.01 -0.08 0.05 -0.06 0.05 -0.03 -0.03 0.05 -0.06 -0.08 -0.14 0.17 -0.11 0.16 0.03 -0.02 -0.13 0.04 0.03 -0.02 0.01 -0.07 -0.02 0.00 -0.09 -0.20 0.04 0.03 -0.22 0.04 0.02 0.04 0.01 -0.05 0.03 -0.01 0.04 0.07 0.05 -0.04 0.09 0.01 -0.03 0.05 0.12 -0.08 0.13 -0.00 -0.06 -0.02 -0.01 0.02 0.07 -0.04 -0.05 -0.07 -0.04 0.03 0.03 -0.06 -0.00 -0.04 -0.02 -0.01 -0.08 -0.01 0.01 -0.06 -0.00 0.03 -0.05 0.02 0.08 -0.02 0.03 0.10 -0.01 0.04 0.13 0.01 0.07 0.11 -0.00 -0.02 -0.14 0.00 0.01 -0.02 -0.25 -0.00 -0.14 -0.12 -0.02 -0.16 -0.27 0.04 -0.02 -0.27 0.04 0.08 -0.19 0.04 0.07 -0.25 0.07 0.00 0.06 0.03 0.00 0.13 0.01 -0.09 -0.03 0.00 0.05 0.13 -0.06 0.06 0.05 -0.03 -0.02 -0.09 -0.01 0.01 -0.07 0.03 0.11 -0.00 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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:-1.884,-.4893,-2.3278;-4.3155,-1.3492,-.9374;3.9345,-3.1315,.2999;1.013,2.4124,-.0434;1.2034,1.9889,2.1646;1.3961,-2.5402,-.4597;3.0248,3.3432,-2.5143;-1.9191,3.1002,.5609;-1.7533,1.743,-.0804;-.9732,2.0803,1.2042;-3.1684,3.4146,1.3631;-1.3741,4.3058,-.1806;-2.8041,.7154,-.0558;.497,2.1602,1.1895;-2.962,-.2398,-.9706;2.4389,2.2777,-.1929;2.8712,.8181,-.1321;2.7476,2.8826,-1.4935;1.9469,-.1823,-.4161;4.1707,.491,.2559;2.2959,-1.5158,-.2435;4.5434,-.8453,.3728;3.597,-1.8287,.1374;.2025,-2.5529,.2688;-.0014,-1.7979,1.422;-.7823,-3.413,-.212;-1.2219,-1.9067,2.0911;-1.9885,-3.5181,.4735;-2.2166,-2.7634,1.6257;-1.1313,1.7441,-.9658;-1.3341,1.6397,2.1247;-3.9803,3.7074,.6905;-3.5092,2.573,1.9676;-2.9693,4.2524,2.0374;-1.0618,5.0776,.5296;-.527,4.0612,-.8191;-2.1651,4.7264,-.8085;-3.5292,.7395,.749;2.957,2.8528,.5788;.9335,.0539,-.714;4.8866,1.2726,.4801;5.5429,-1.1314,.6756;.7639,-1.1324,1.798;-.5954,-3.9812,-1.1153;-1.3867,-1.3115,2.982;-2.7582,-4.1801,.0949;-3.1641,-2.8347,2.1461; Gaussian 16 2-Oct-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:-1.884,-.4893,-2.3278;-4.3155,-1.3492,-.9374;3.9345,-3.1315,.2999;1.013,2.4124,-.0434;1.2034,1.9889,2.1646;1.3961,-2.5402,-.4597;3.0248,3.3432,-2.5143;-1.9191,3.1002,.5609;-1.7533,1.743,-.0804;-.9732,2.0803,1.2042;-3.1684,3.4146,1.3631;-1.3741,4.3058,-.1806;-2.8041,.7154,-.0558;.497,2.1602,1.1895;-2.962,-.2398,-.9706;2.4389,2.2777,-.1929;2.8712,.8181,-.1321;2.7476,2.8826,-1.4935;1.9469,-.1823,-.4161;4.1707,.491,.2559;2.2959,-1.5158,-.2435;4.5434,-.8453,.3728;3.597,-1.8287,.1374;.2025,-2.5529,.2688;-.0014,-1.7979,1.422;-.7823,-3.413,-.212;-1.2219,-1.9067,2.0911;-1.9885,-3.5181,.4735;-2.2166,-2.7634,1.6257;-1.1313,1.7441,-.9658;-1.3341,1.6397,2.1247;-3.9803,3.7074,.6905;-3.5092,2.573,1.9676;-2.9693,4.2524,2.0374;-1.0618,5.0776,.5296;-.527,4.0612,-.8191;-2.1651,4.7264,-.8085;-3.5292,.7395,.749;2.957,2.8528,.5788;.9335,.0539,-.714;4.8866,1.2726,.4801;5.5429,-1.1314,.6756;.7639,-1.1324,1.798;-.5954,-3.9812,-1.1153;-1.3867,-1.3115,2.982;-2.7582,-4.1801,.0949;-3.1641,-2.8347,2.1461; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G3_insectic #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 CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 3177.7359552455 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 -0.0642018192 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930055 0.000000 6.909502 8.530507 0.000000 4.693684 6.583444 6.275963 0.000000 5.987934 7.157064 6.095398 2.256336 0.000000 4.296036 5.854029 2.714718 4.984847 5.238020 0.000000 6.230413 8.853514 7.118198 3.319464 5.200359 6.441147 0.000000 4.607643 5.271181 8.553726 3.071669 3.681962 6.621703 5.827272 0.000000 3.170328 4.106257 7.500417 2.846339 3.720587 5.330021 5.595867 1.510221 0.000000 4.461832 5.245893 7.215702 2.368926 2.380830 5.452726 5.604092 1.532537 1.540357 0.000000 5.523853 5.413159 9.717648 4.524000 4.667745 7.721262 7.307136 1.517628 2.623081 2.573786 0.000000 5.278590 6.419076 9.150164 3.049912 4.184727 7.390587 5.071721 1.516704 2.592653 2.651670 2.529214 0.000000 2.731278 2.706290 7.767466 4.177354 4.755242 5.329568 6.850197 2.617474 1.470013 2.608276 3.071150 3.866796 0.000000 5.006029 6.324533 6.372579 1.360107 1.216255 5.061861 4.637567 2.667587 2.617341 1.472432 3.877973 3.159397 3.812557 0.000000 1.751195 1.750371 7.585390 4.867704 5.669850 4.954487 7.145807 3.819531 2.486960 3.750761 4.340875 4.879388 1.331923 4.731878 0.000000 5.558914 7.702651 5.633720 1.440049 2.677246 4.936694 2.620591 4.498507 4.227640 3.692334 5.929198 4.318832 5.472557 2.386580 6.009390 0.000000 5.398340 7.549440 4.112978 2.449996 3.070341 3.682592 3.474831 5.351126 4.716322 4.261245 6.741938 5.494421 5.676725 3.030602 5.987367 1.523458 0.000000 5.789420 8.252599 6.387050 2.309291 4.070043 5.683532 1.153665 5.103505 4.853192 4.665395 6.591077 4.553846 6.130710 3.575701 6.528638 1.467269 2.476059 0.000000 4.292398 6.391491 3.627846 2.782669 3.453494 2.421851 4.241788 5.164753 4.184571 4.033827 6.501469 5.588123 4.848461 3.188610 4.940487 2.518566 1.391277 3.345932 0.000000 6.655471 8.765005 3.630449 3.708410 3.832968 4.171132 4.137844 6.632183 6.064146 5.466705 7.977175 6.744451 6.985346 4.141723 7.274184 2.528362 1.395063 3.287113 2.418670 0.000000 4.782220 6.649791 2.364482 4.137221 4.390367 1.380488 5.412692 6.302421 5.200227 5.071018 7.533169 6.882152 5.569866 4.336195 5.459185 3.796516 2.406337 4.594829 1.389225 2.791304 0.000000 6.980778 8.969387 2.366973 4.821784 4.732698 3.670244 5.308981 7.574005 6.822957 6.299464 8.865600 7.864910 7.523619 5.106203 7.648689 3.808149 2.412094 4.539322 2.793517 1.392252 2.424975 0.000000 6.157369 7.999587 1.355590 4.969578 4.940923 2.388884 5.840114 7.409501 6.436652 6.107841 8.646709 7.902234 6.890885 5.160273 6.839136 4.279314 2.757705 5.057417 2.395847 2.392474 1.391396 1.384877 0.000000 3.918495 4.828658 3.776701 5.040688 5.022308 1.398445 7.104538 6.045168 4.733077 4.870755 6.940580 7.051939 4.452710 4.811214 4.111055 5.343150 4.318128 6.255246 3.021925 5.001190 2.391733 4.665801 3.473438 0.000000 4.395180 4.937508 4.304525 4.571938 4.042574 2.458647 7.147180 5.330096 4.226597 4.004025 6.099432 6.458142 4.044155 3.996092 4.113029 5.017271 4.184518 6.161493 3.128048 4.899499 2.851512 4.760573 3.821009 1.393370 0.000000 3.773423 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7.124574 3.864893 3.406116 3.401154 2.153131 2.155583 1.083353 5.897595 4.834238 6.751627 5.421600 7.090581 8.344926 7.956116 8.179164 3.854930 8.501229 5.771874 9.190175 8.993000 4.295110 4.306856 2.485510 2.486449 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:1.9109,-.4325,2.2936;4.3579,-1.2026,.8778;-3.8159,-3.4015,-.1825;-1.1595,2.2814,.0049;-1.3654,1.8056,-2.1911;-1.2969,-2.6746,.5217;-3.173,3.1637,2.4921;1.7258,3.0966,-.663;1.636,1.746,.0067;.8197,2.0201,-1.2704;2.9452,3.4544,-1.4926;1.1356,4.2892,.0648;2.7346,.7695,-.0165;-.6522,2.0299,-1.2318;2.9533,-.1587,.9133;-2.5746,2.0817,.1815;-2.937,.6022,.156;-2.8908,2.6968,1.4756;-1.9611,-.347,.4429;-4.2255,.2057,-.2031;-2.2483,-1.6989,.3018;-4.5352,-1.149,-.2883;-3.539,-2.0811,-.0506;-.1161,-2.6446,-.2269;.0323,-1.9037,-1.3976;.9168,-3.447,.253;1.2456,-1.9673,-2.0855;2.1152,-3.5078,-.4511;2.2878,-2.766,-1.6212;1.0293,1.7348,.9026;1.1863,1.5791,-2.1884;3.753,3.799,-.8398;3.3162,2.6182,-2.0867;2.695,4.2682,-2.1791;.775,5.031,-.6544;.3118,4.017,.7224;1.9156,4.7595,.6708;3.4444,.8123,-.834;-3.1323,2.616,-.5918;-.9556,-.0568,.7187;-4.9818,.9476,-.4298;-5.5246,-1.4885,-.5681;-.7702,-1.2832,-1.7729;.7722,-4.0054,1.17;1.3669,-1.3826,-2.9903;2.9219,-4.1246,-.0734;3.2289,-2.8022,-2.1565; 0.1745983 0.1400445 0.0966926 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= 1.26D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.82D-07 NBFU= 759 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= 787 787 787 787 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22445561549 -2150.22445562 1 2.143020505758e+03 -1.141039232811e+04 3.939458148427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829882710 LenY= 2829256238 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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1.66144 1.67140 1.67673 1.68209 1.68779 1.69762 1.70766 1.71281 1.71642 1.72119 1.72516 1.73214 1.73543 1.73999 1.75476 1.76471 1.77718 1.78233 1.78698 1.78922 1.80463 1.80905 1.81566 1.82601 1.82758 1.83679 1.84625 1.85436 1.85916 1.86514 1.87753 1.89333 1.90178 1.90978 1.91296 1.92297 1.92689 1.93236 1.93826 1.94313 1.95141 1.96170 1.96993 1.97575 1.98202 1.98818 1.99856 2.00277 2.00888 2.01318 2.02072 2.02794 2.03266 2.04670 2.05146 2.05827 2.07160 2.07472 2.08716 2.09469 2.09880 2.10600 2.11447 2.11742 2.12168 2.14458 2.15037 2.16260 2.17244 2.19347 2.20317 2.21152 2.22579 2.23272 2.23881 2.24757 2.25904 2.27927 2.29393 2.31522 2.31924 2.32149 2.33426 2.34479 2.35186 2.35755 2.36967 2.39014 2.40647 2.41535 2.42669 2.43641 2.45583 2.45809 2.46688 2.48196 2.48930 2.49545 2.50549 2.52221 2.53672 2.54812 2.55239 2.56538 2.57924 2.58153 2.59481 2.61100 2.62809 2.63213 2.63772 2.63996 2.65354 2.66244 2.67178 2.68273 2.69834 2.71387 2.71806 2.72552 2.73335 2.73636 2.73934 2.75035 2.75714 2.76671 2.77136 2.77788 2.78654 2.79489 2.79701 2.80471 2.81556 2.82568 2.82801 2.83241 2.84087 2.84845 2.85414 2.86090 2.86732 2.87773 2.88735 2.89586 2.90133 2.90953 2.91602 2.92708 2.93668 2.94308 2.95448 2.95940 2.96880 2.97916 2.99156 3.00264 3.00556 3.01259 3.04860 3.05477 3.07696 3.08489 3.09709 3.10588 3.11033 3.11427 3.12214 3.13026 3.14125 3.14947 3.17310 3.18055 3.18369 3.20192 3.20510 3.20966 3.23480 3.24813 3.27192 3.28489 3.32556 3.34322 3.36026 3.37296 3.37957 3.40316 3.41811 3.42268 3.45686 3.46999 3.54359 3.55013 3.57289 3.57933 3.60382 3.64246 3.64878 3.66537 3.69799 3.70572 3.73650 3.77850 3.78243 3.79762 3.82163 3.83565 3.84797 3.85907 3.89667 3.90223 3.96899 3.97526 3.98884 4.00264 4.01453 4.03849 4.07241 4.09091 4.10439 4.13413 4.16210 4.17571 4.18059 4.19294 4.23291 4.25536 4.31308 4.32272 4.53846 4.56681 4.62858 4.84451 4.85240 4.87176 5.12873 5.13652 5.15953 5.25468 5.43236 5.44414 5.66002 5.87334 5.90062 6.34153 6.46130 6.74597 9.79160 9.83922 23.55491 23.55559 23.63527 23.77657 23.80581 23.86724 23.89045 23.91888 23.94935 23.96010 23.97290 23.99070 24.00081 24.02077 24.04160 24.07989 24.09032 24.10249 24.17233 24.18894 24.19955 24.35616 25.99145 26.05727 26.10448 26.24217 26.65868 26.70166 35.87452 49.94105 49.98691 50.02708 66.80647 215.79041 215.84478 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 0.074591 0.217231 -0.196223 0.142947 -0.254276 -0.080326 -0.327614 0.532938 -0.274181 0.109616 -0.515008 -0.538580 -1.091732 -0.663440 0.511092 0.547456 0.660245 -0.511574 0.428148 -0.629147 -0.593832 0.041458 0.001387 -0.436015 0.232474 -0.299638 -0.098360 -0.189594 -0.121388 0.204151 0.220785 0.175013 0.158273 0.170503 0.167166 0.159120 0.165640 0.203934 0.263681 0.209726 0.176435 0.186360 0.194022 0.166391 0.166561 0.171330 0.162252 -0.00000 3.0395 3.7765 -4.6314 6.7046 -170.2944 -192.3300 -200.4890 4.0724 0.9155 -12.9226 17.4101 -4.6255 -12.7845 4.0724 0.9155 -12.9226 -73.1674 34.0516 -21.2439 96.8472 0.7827 -83.9130 59.1364 -51.0588 -31.2970 29.3173 -7004.0203 -6147.7550 -1949.4285 66.3458 175.3487 42.6047 -308.7924 75.3051 -130.5007 -2325.1043 -1720.3202 -1464.2590 -140.0708 158.0037 187.0412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 APULGAR 2024-10-02T00:00:00.000 0 Wavefunction CyfluthrinCONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2244556 RMSD=6.746e-09 Dipole=-1.2968845,1.4608487,1.7725344 Quadrupole=13.1813403,-3.3285531,-9.8527871,-2.3854027,0.6584859,9.4720351 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -1.8839889269 -0.4892567762 -2.3278446109 0 -4.3155013642 -1.3492298293 -0.9373711286 0 3.9344772699 -3.1315015285 0.2999312274 0 1.0129870803 2.4123895507 -0.043407712 0 1.2034084464 1.9888548056 2.1646256748 0 1.3961478167 -2.540247045 -0.4596721626 0 3.02476113 3.3431656314 -2.5142901414 0 -1.9190531358 3.1002168882 0.5608960582 0 -1.7532787155 1.7430248193 -0.0804434466 0 -0.9732008749 2.080340158 1.2042342156 0 -3.1683841893 3.4146221465 1.363090894 0 -1.3740589409 4.3058371679 -0.1806239181 0 -2.8041114391 0.7153661374 -0.0558109698 0 0.4969894235 2.1602013015 1.1894902476 0 -2.9620453347 -0.2397912859 -0.9705514941 0 2.4389099458 2.2776791523 -0.1928653219 0 2.8711712007 0.8180971728 -0.1320869594 0 2.7476240034 2.8825988434 -1.4934978089 0 1.9468937681 -0.1822516555 -0.4161010218 0 4.1706702806 0.4909877853 0.2558584736 0 2.2958935808 -1.5158041969 -0.2435199504 0 4.5433560876 -0.8453452498 0.3728409188 0 3.597045131 -1.8286790888 0.1373960161 0 0.2024905354 -2.5529055297 0.2687995754 0 -0.0014301612 -1.7978639332 1.4219726312 0 -0.7823484184 -3.41302248 -0.2120224152 0 -1.221943792 -1.9067227312 2.0910746667 0 -1.9885420947 -3.518053688 0.4734837911 0 -2.216576195 -2.763404977 1.625689733 0 -1.1313030919 1.7440734065 -0.9658492992 0 -1.3340856921 1.639740359 2.1246801593 0 -3.9803347547 3.7074101163 0.6904561492 0 -3.5092027993 2.5729572133 1.9675737643 0 -2.9693163688 4.2523738968 2.0374335024 0 -1.0618470134 5.0776488599 0.5295661223 0 -0.52697205 4.0611520028 -0.8191424966 0 -2.1651434402 4.7264467647 -0.8085275033 0 -3.5292292078 0.7395206017 0.7489534589 0 2.9569530226 2.85279277 0.578776705 0 0.9335126008 0.0539443108 -0.7139810345 0 4.8866309771 1.2726233318 0.4800969141 0 5.5428558956 -1.1314175145 0.6755584107 0 0.763928205 -1.1324310289 1.7980030431 0 -0.5954290299 -3.9811894253 -1.1152733751 0 -1.3867210012 -1.3114865182 2.981984786 0 -2.7581638008 -4.1800998595 0.0948870816 0 -3.1640564337 -2.8346985878 2.1461247738 Gaussian 16 2-Oct-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:-1.884,-.4893,-2.3278;-4.3155,-1.3492,-.9374;3.9345,-3.1315,.2999;1.013,2.4124,-.0434;1.2034,1.9889,2.1646;1.3961,-2.5402,-.4597;3.0248,3.3432,-2.5143;-1.9191,3.1002,.5609;-1.7533,1.743,-.0804;-.9732,2.0803,1.2042;-3.1684,3.4146,1.3631;-1.3741,4.3058,-.1806;-2.8041,.7154,-.0558;.497,2.1602,1.1895;-2.962,-.2398,-.9706;2.4389,2.2777,-.1929;2.8712,.8181,-.1321;2.7476,2.8826,-1.4935;1.9469,-.1823,-.4161;4.1707,.491,.2559;2.2959,-1.5158,-.2435;4.5434,-.8453,.3728;3.597,-1.8287,.1374;.2025,-2.5529,.2688;-.0014,-1.7979,1.422;-.7823,-3.413,-.212;-1.2219,-1.9067,2.0911;-1.9885,-3.5181,.4735;-2.2166,-2.7634,1.6257;-1.1313,1.7441,-.9658;-1.3341,1.6397,2.1247;-3.9803,3.7074,.6905;-3.5092,2.573,1.9676;-2.9693,4.2524,2.0374;-1.0618,5.0776,.5296;-.527,4.0612,-.8191;-2.1651,4.7264,-.8085;-3.5292,.7395,.749;2.957,2.8528,.5788;.9335,.0539,-.714;4.8866,1.2726,.4801;5.5429,-1.1314,.6756;.7639,-1.1324,1.798;-.5954,-3.9812,-1.1153;-1.3867,-1.3115,2.982;-2.7582,-4.1801,.0949;-3.1641,-2.8347,2.1461; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G3_insectic #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 CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 3177.7359552455 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 -0.0642018192 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930055 0.000000 6.909502 8.530507 0.000000 4.693684 6.583444 6.275963 0.000000 5.987934 7.157064 6.095398 2.256336 0.000000 4.296036 5.854029 2.714718 4.984847 5.238020 0.000000 6.230413 8.853514 7.118198 3.319464 5.200359 6.441147 0.000000 4.607643 5.271181 8.553726 3.071669 3.681962 6.621703 5.827272 0.000000 3.170328 4.106257 7.500417 2.846339 3.720587 5.330021 5.595867 1.510221 0.000000 4.461832 5.245893 7.215702 2.368926 2.380830 5.452726 5.604092 1.532537 1.540357 0.000000 5.523853 5.413159 9.717648 4.524000 4.667745 7.721262 7.307136 1.517628 2.623081 2.573786 0.000000 5.278590 6.419076 9.150164 3.049912 4.184727 7.390587 5.071721 1.516704 2.592653 2.651670 2.529214 0.000000 2.731278 2.706290 7.767466 4.177354 4.755242 5.329568 6.850197 2.617474 1.470013 2.608276 3.071150 3.866796 0.000000 5.006029 6.324533 6.372579 1.360107 1.216255 5.061861 4.637567 2.667587 2.617341 1.472432 3.877973 3.159397 3.812557 0.000000 1.751195 1.750371 7.585390 4.867704 5.669850 4.954487 7.145807 3.819531 2.486960 3.750761 4.340875 4.879388 1.331923 4.731878 0.000000 5.558914 7.702651 5.633720 1.440049 2.677246 4.936694 2.620591 4.498507 4.227640 3.692334 5.929198 4.318832 5.472557 2.386580 6.009390 0.000000 5.398340 7.549440 4.112978 2.449996 3.070341 3.682592 3.474831 5.351126 4.716322 4.261245 6.741938 5.494421 5.676725 3.030602 5.987367 1.523458 0.000000 5.789420 8.252599 6.387050 2.309291 4.070043 5.683532 1.153665 5.103505 4.853192 4.665395 6.591077 4.553846 6.130710 3.575701 6.528638 1.467269 2.476059 0.000000 4.292398 6.391491 3.627846 2.782669 3.453494 2.421851 4.241788 5.164753 4.184571 4.033827 6.501469 5.588123 4.848461 3.188610 4.940487 2.518566 1.391277 3.345932 0.000000 6.655471 8.765005 3.630449 3.708410 3.832968 4.171132 4.137844 6.632183 6.064146 5.466705 7.977175 6.744451 6.985346 4.141723 7.274184 2.528362 1.395063 3.287113 2.418670 0.000000 4.782220 6.649791 2.364482 4.137221 4.390367 1.380488 5.412692 6.302421 5.200227 5.071018 7.533169 6.882152 5.569866 4.336195 5.459185 3.796516 2.406337 4.594829 1.389225 2.791304 0.000000 6.980778 8.969387 2.366973 4.821784 4.732698 3.670244 5.308981 7.574005 6.822957 6.299464 8.865600 7.864910 7.523619 5.106203 7.648689 3.808149 2.412094 4.539322 2.793517 1.392252 2.424975 0.000000 6.157369 7.999587 1.355590 4.969578 4.940923 2.388884 5.840114 7.409501 6.436652 6.107841 8.646709 7.902234 6.890885 5.160273 6.839136 4.279314 2.757705 5.057417 2.395847 2.392474 1.391396 1.384877 0.000000 3.918495 4.828658 3.776701 5.040688 5.022308 1.398445 7.104538 6.045168 4.733077 4.870755 6.940580 7.051939 4.452710 4.811214 4.111055 5.343150 4.318128 6.255246 3.021925 5.001190 2.391733 4.665801 3.473438 0.000000 4.395180 4.937508 4.304525 4.571938 4.042574 2.458647 7.147180 5.330096 4.226597 4.004025 6.099432 6.458142 4.044155 3.996092 4.113029 5.017271 4.184518 6.161493 3.128048 4.899499 2.851512 4.760573 3.821009 1.393370 0.000000 3.773423 4.155543 4.752872 6.098121 6.226714 2.359854 8.089536 6.656710 5.248318 5.676199 7.402086 7.741570 4.599513 5.887424 3.923753 6.539186 5.590793 7.330602 4.234181 6.323971 3.616076 5.941225 4.670260 1.393161 2.426625 0.000000 4.687682 4.364903 5.594368 5.310900 4.589474 3.709726 8.173446 5.281747 4.280008 4.092069 5.712732 6.616620 3.740016 4.506380 3.896174 6.010612 5.396358 7.179431 4.393320 6.180398 4.240086 6.108808 5.200539 2.401510 1.396138 2.786833 0.000000 4.126982 3.479806 5.938156 6.666822 6.585936 3.644587 9.007571 6.619213 5.295388 5.736456 7.088401 7.875196 4.343633 6.239640 3.712136 7.323720 6.541080 8.201746 5.235131 7.352256 4.783251 7.058271 5.845146 2.402921 2.794154 1.391350 2.408456 0.000000 4.573051 3.602035 6.303062 6.324936 5.879687 4.177357 9.049931 5.966939 4.840810 5.018513 6.256430 7.344848 3.908259 5.638759 3.696596 7.098818 6.465455 8.139409 5.307141 7.298248 5.041115 7.137595 6.073461 2.781608 2.425004 2.419958 1.392760 1.396092 0.000000 2.722009 4.439421 7.143918 2.428070 3.912885 4.999963 4.714619 2.188750 1.082034 2.201666 3.516304 2.690380 2.164416 2.733128 2.699511 3.691702 4.191944 4.076853 3.672635 5.583343 4.784792 6.379572 6.028183 4.665554 4.418555 5.223568 4.762490 5.522365 5.311427 0.000000 4.965884 5.215260 7.338407 3.287300 2.561709 5.621863 6.589480 2.218242 2.246989 1.082399 2.663621 3.524783 2.787469 2.120919 3.970309 4.473643 4.842756 5.594306 4.532113 5.925746 5.361211 6.617319 6.347857 4.835663 3.753251 5.594194 3.548395 5.455053 4.518348 3.098932 0.000000 5.578245 5.322759 10.467448 5.210460 5.656660 8.322414 7.711967 2.152754 3.068041 3.457482 1.094270 2.812396 3.300416 4.763331 4.401847 6.635593 7.481166 7.121474 7.175373 8.773433 8.218596 9.668597 9.400577 7.540913 6.831899 7.857617 6.410066 7.498109 6.771776 3.836016 3.651697 0.000000 5.519882 4.946956 9.525243 4.951770 4.752758 7.489916 7.960717 2.187538 2.822487 2.693820 1.090851 3.489479 2.835822 4.101872 4.104085 6.335198 6.942426 7.157009 6.560646 8.139104 7.436804 8.892225 8.557027 6.552631 5.630828 6.929526 5.031336 6.453304 5.501321 3.866061 2.372069 1.771998 0.000000 6.535798 6.483798 10.256846 4.855325 4.748824 8.451776 7.581149 2.147250 3.501569 3.065359 1.093707 2.732670 4.113318 4.136601 5.406253 6.174347 7.114237 6.857636 7.060797 8.264469 8.136158 9.230268 9.149123 7.713641 6.767017 8.282583 6.402395 7.986702 7.068048 4.323144 3.083415 1.770167 1.765446 0.000000 6.311193 7.351390 9.612811 3.425908 4.164787 8.065523 5.382737 2.155463 3.459755 3.073580 2.810324 1.094321 4.733673 3.372977 5.842626 4.540599 5.835255 4.839742 6.132973 6.963592 7.439470 8.156269 8.340050 7.738986 7.013811 8.527577 7.158588 8.645693 8.001063 3.654287 3.799700 3.228159 3.785617 2.567719 0.000000 4.982359 6.605995 8.537630 2.385719 4.023867 6.885207 4.000480 2.183070 2.724558 2.866494 3.486718 1.088638 4.118534 2.949020 4.944757 3.517024 4.747297 3.544957 4.928380 5.997461 6.277129 7.155611 7.253454 6.742514 6.294987 7.503139 6.675918 7.826329 7.443557 2.399082 3.896249 3.785464 4.344446 3.763195 1.771545 0.000000 5.439755 6.446277 10.009066 4.005095 5.261292 8.099959 5.635442 2.140211 3.098475 3.531829 2.728242 1.094070 4.130815 4.202933 5.032378 5.250982 6.410712 5.291904 6.415463 7.695100 7.693230 8.800254 8.778796 7.730155 7.226577 8.277614 7.300428 8.345450 7.875655 3.160400 4.338447 2.565211 3.761748 2.995152 1.769492 1.768145 0.000000 3.699107 2.797283 8.419819 4.904901 5.095373 6.039618 7.770619 2.863725 2.202026 2.922047 2.768310 4.269366 1.083524 4.292184 2.058506 6.234712 6.461233 7.001447 5.674058 7.719674 6.324836 8.235283 7.599568 4.999635 4.397345 5.070744 3.758651 4.536137 3.842162 3.114438 2.742567 3.002547 2.201574 3.783361 4.995544 4.744018 4.492444 0.000000 6.561437 8.534887 6.070015 2.088079 2.517186 5.709586 3.132431 4.882312 4.883896 4.053886 6.200851 4.630949 6.177472 2.627561 6.855584 1.092957 2.157005 2.083034 3.349850 2.674978 4.494197 4.029306 4.745599 6.074926 5.575986 7.339494 6.511775 8.065773 7.707341 4.508765 4.719569 6.990623 6.619534 6.261563 4.593818 3.943608 5.627705 6.823887 0.000000 3.292102 5.437918 4.492313 2.453212 3.478951 2.647363 4.293415 4.363739 3.236234 3.379554 5.695080 4.867027 3.852337 2.872294 3.915033 2.735467 2.162649 3.449628 1.082341 3.407460 2.131086 3.875677 3.370982 2.880263 2.977517 3.900769 4.044570 4.765254 4.830588 2.680194 3.964183 6.282209 5.768352 6.358393 5.546664 4.266355 5.607396 4.746183 3.687694 0.000000 7.538571 9.672775 4.509476 4.071639 4.112998 5.254010 4.089017 7.047266 6.680111 5.959397 8.381593 6.988074 7.729505 4.534312 8.123638 2.730266 2.154865 3.326026 3.400277 1.083437 3.874386 2.148286 3.376174 6.051487 5.848775 7.387262 7.072353 8.379656 8.249695 6.207138 6.444901 9.197582 8.625166 8.545181 7.061519 6.226637 7.957196 8.437013 2.496063 4.305595 0.000000 8.036842 9.991806 2.593899 5.796136 5.548353 4.524239 6.044653 8.579042 7.878295 7.283810 9.850121 8.839711 8.580057 6.046458 8.708503 4.691543 3.404526 5.350743 3.876026 2.165927 3.396354 1.082809 2.135877 5.541262 5.633861 6.782458 6.954660 7.903089 7.985920 7.450306 7.554574 10.682024 9.865671 10.163513 9.066197 8.126483 9.794403 9.263289 4.750810 4.958019 2.499650 0.000000 4.944467 5.773203 4.036444 4.002321 3.173323 2.734729 6.613486 5.161795 4.258302 3.700281 6.027265 6.169337 4.425143 3.359014 4.727005 4.289286 3.459809 5.557832 2.684121 4.076713 2.581029 4.049393 3.356922 2.161348 1.081653 3.410612 2.151536 3.875776 3.401937 4.416453 3.491893 6.867223 5.658472 6.556719 6.596020 5.957279 7.049816 4.799574 4.709340 2.783219 4.951549 4.908975 0.000000 3.914628 4.560460 4.821289 6.679353 7.045210 2.544112 8.289101 7.396475 5.931114 6.501151 8.213429 8.375837 5.297015 6.649962 4.429433 7.016515 6.001427 7.643994 4.624303 6.678029 3.898439 6.201219 4.876405 2.142972 3.399612 1.083335 3.869961 2.163194 3.409398 5.752228 6.529760 8.592602 7.807103 9.130524 9.218763 8.048083 8.853306 5.862391 7.886224 4.333705 7.758913 7.000487 4.295399 0.000000 5.396075 4.892906 6.230651 5.364592 4.274237 4.593388 8.446064 5.060452 4.340838 3.851738 5.303890 6.446439 3.917312 4.337513 4.387792 6.131658 5.688780 7.396831 4.892356 6.447114 4.899722 6.495439 5.761692 3.380546 2.142249 3.870840 1.084057 3.394658 2.153198 4.998708 3.073676 6.096496 4.541240 5.861171 6.851347 6.637242 7.171511 3.712600 6.479517 4.572532 7.231322 7.305550 2.461537 4.953885 0.000000 4.500681 3.391855 6.777392 7.596158 7.617997 4.500551 9.841217 7.343316 6.010320 6.603776 7.710799 8.602487 4.898000 7.210659 4.086901 8.294292 7.531461 9.094964 6.195278 8.357853 5.723328 8.031814 6.776405 3.382821 3.877600 2.141599 3.393078 1.083494 2.154924 6.234394 6.326025 8.003825 7.048035 8.655905 9.421908 8.586728 8.971867 5.022451 9.075147 5.675374 9.398056 8.862199 4.959236 2.486257 4.294780 0.000000 5.211149 3.611148 7.340688 7.055046 6.507055 5.260451 9.908932 6.267871 5.282372 5.463022 6.298188 7.720434 4.192975 6.266373 4.060545 7.937286 7.413308 8.993459 6.302562 8.272334 6.104174 8.155138 7.124574 3.864893 3.406116 3.401154 2.153131 2.155583 1.083353 5.897595 4.834238 6.751627 5.421600 7.090581 8.344926 7.956116 8.179164 3.854930 8.501229 5.771874 9.190175 8.993000 4.295110 4.306856 2.485510 2.486449 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:1.9109,-.4325,2.2936;4.3579,-1.2026,.8778;-3.8159,-3.4015,-.1825;-1.1595,2.2814,.0049;-1.3654,1.8056,-2.1911;-1.2969,-2.6746,.5217;-3.173,3.1637,2.4921;1.7258,3.0966,-.663;1.636,1.746,.0067;.8197,2.0201,-1.2704;2.9452,3.4544,-1.4926;1.1356,4.2892,.0648;2.7346,.7695,-.0165;-.6522,2.0299,-1.2318;2.9533,-.1587,.9133;-2.5746,2.0817,.1815;-2.937,.6022,.156;-2.8908,2.6968,1.4756;-1.9611,-.347,.4429;-4.2255,.2057,-.2031;-2.2483,-1.6989,.3018;-4.5352,-1.149,-.2883;-3.539,-2.0811,-.0506;-.1161,-2.6446,-.2269;.0323,-1.9037,-1.3976;.9168,-3.447,.253;1.2456,-1.9673,-2.0855;2.1152,-3.5078,-.4511;2.2878,-2.766,-1.6212;1.0293,1.7348,.9026;1.1863,1.5791,-2.1884;3.753,3.799,-.8398;3.3162,2.6182,-2.0867;2.695,4.2682,-2.1791;.775,5.031,-.6544;.3118,4.017,.7224;1.9156,4.7595,.6708;3.4444,.8123,-.834;-3.1323,2.616,-.5918;-.9556,-.0568,.7187;-4.9818,.9476,-.4298;-5.5246,-1.4885,-.5681;-.7702,-1.2832,-1.7729;.7722,-4.0054,1.17;1.3669,-1.3826,-2.9903;2.9219,-4.1246,-.0734;3.2289,-2.8022,-2.1565; 0.1745983 0.1400445 0.0966926 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= 1.26D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.82D-07 NBFU= 759 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= 787 787 787 787 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22445561549 -2150.22445561551 -0.000000000015 -2150.22445562 2 2.143020505748e+03 -1.141039232848e+04 3.939458148816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829882710 LenY= 2829256238 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 4.4968 275.72 0.0063 0.000 112 113 0.68602 -2150.05920177 2 Singlet-A 4.7740 259.70 0.0672 0.000 111 113 0.67233 3 Singlet-A 4.8238 257.02 0.0473 0.000 110 113 0.11218 112 114 0.66360 4 Singlet-A 4.8920 253.44 0.0439 0.000 112 115 0.68454 5 Singlet-A 5.0849 243.83 0.0146 0.000 109 113 0.14946 109 118 -0.10235 110 118 -0.13484 111 114 -0.29497 111 117 -0.12659 111 118 0.10039 112 116 0.49732 112 117 0.14879 6 Singlet-A 5.1154 242.37 0.1083 0.000 110 113 0.10939 111 114 0.46931 111 115 -0.33314 111 117 0.19974 112 116 0.17796 112 117 0.12522 7 Singlet-A 5.1688 239.87 0.0165 0.000 108 114 -0.10136 109 113 -0.17934 110 113 0.21293 111 114 -0.29982 111 115 -0.12190 111 116 -0.23775 111 117 0.42778 112 114 -0.11334 112 117 0.12223 8 Singlet-A 5.1887 238.95 0.0603 0.000 108 114 -0.16338 109 113 -0.23761 110 113 0.43353 111 113 -0.11991 111 116 0.17517 111 117 -0.27384 112 114 -0.14510 112 116 0.13476 112 117 -0.10444 9 Singlet-A 5.2484 236.23 0.0126 0.000 111 114 0.25142 111 115 0.55587 111 116 -0.13310 111 117 0.13568 112 116 0.20198 10 Singlet-A 5.3198 233.06 0.0048 0.000 109 113 0.32184 110 113 0.34209 110 115 -0.11682 111 115 0.13423 112 116 -0.21584 112 117 0.41442 PT68153.600S Wed Oct 2 22:14:17 2024 -101.57138 -101.56938 -24.70604 -19.19300 -19.17969 -19.13367 -14.33805 -10.32692 -10.29432 -10.28704 -10.27421 -10.25598 -10.24562 -10.23795 -10.21070 -10.20933 -10.20108 -10.20044 -10.19993 -10.19502 -10.19476 -10.19409 -10.17901 -10.17823 -10.17773 -10.17619 -10.17130 -10.16046 -10.15832 -9.48608 -9.48400 -7.25084 -7.24887 -7.24073 -7.24051 -7.23855 -7.23844 -1.24388 -1.13487 -1.09407 -1.04662 -0.93738 -0.92256 -0.89609 -0.88878 -0.86228 -0.84209 -0.82029 -0.78154 -0.77331 -0.76067 -0.75499 -0.74192 -0.73151 -0.69318 -0.67316 -0.65742 -0.64141 -0.61807 -0.60683 -0.60201 -0.58387 -0.56569 -0.56357 -0.55388 -0.54357 -0.52741 -0.51231 -0.50579 -0.50042 -0.49293 -0.49112 -0.48736 -0.47570 -0.47177 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0.21434 0.21499 0.21594 0.21996 0.22196 0.22377 0.22511 0.22740 0.22979 0.23179 0.23247 0.23775 0.23882 0.23965 0.24336 0.24415 0.24733 0.24745 0.24966 0.25335 0.25471 0.25632 0.26014 0.26204 0.26517 0.26568 0.26854 0.27045 0.27113 0.27394 0.27781 0.27971 0.28224 0.28344 0.28564 0.28830 0.29170 0.29519 0.29762 0.30085 0.30213 0.30515 0.31019 0.31047 0.31301 0.31711 0.32193 0.32587 0.32782 0.32827 0.33231 0.33505 0.34211 0.34241 0.34813 0.34832 0.35351 0.35973 0.36198 0.36657 0.36872 0.37200 0.37374 0.37570 0.38249 0.38309 0.38641 0.39141 0.39589 0.39796 0.39933 0.40821 0.41249 0.41820 0.42414 0.42758 0.43469 0.44044 0.44554 0.45304 0.45480 0.46382 0.47026 0.47724 0.48060 0.48563 0.48988 0.49335 0.49706 0.50793 0.51256 0.51852 0.52007 0.52889 0.53186 0.53845 0.54177 0.55328 0.56024 0.56301 0.56688 0.57471 0.57781 0.57925 0.58641 0.58750 0.59329 0.59610 0.60174 0.60325 0.60678 0.61741 0.61897 0.62833 0.63165 0.63331 0.63748 0.63827 0.65100 0.65335 0.65890 0.66055 0.66584 0.67106 0.67605 0.67717 0.67866 0.68380 0.68752 0.69292 0.69446 0.69726 0.69975 0.70308 0.70951 0.71111 0.71382 0.71713 0.72318 0.72517 0.72913 0.73027 0.73494 0.73871 0.73932 0.75180 0.75701 0.76330 0.76425 0.76806 0.77403 0.77887 0.78117 0.78724 0.79340 0.79657 0.79778 0.80140 0.80659 0.80886 0.81822 0.82112 0.82873 0.83313 0.83810 0.83939 0.84704 0.84999 0.85769 0.86234 0.87086 0.87643 0.88140 0.88989 0.89416 0.89797 0.90210 0.90532 0.91132 0.91575 0.92121 0.93309 0.93471 0.94133 0.94776 0.94835 0.95361 0.95944 0.96898 0.97096 0.98180 0.98332 0.99042 0.99303 1.00597 1.01225 1.01510 1.02029 1.02485 1.03110 1.03494 1.03705 1.04499 1.04619 1.05552 1.06153 1.06871 1.07212 1.08798 1.09446 1.09642 1.09749 1.10817 1.11898 1.12587 1.13020 1.14119 1.14362 1.15120 1.16180 1.17072 1.18221 1.19704 1.20201 1.20678 1.22050 1.22635 1.23380 1.23735 1.25120 1.25779 1.27148 1.27916 1.28901 1.29152 1.31556 1.32699 1.32878 1.33540 1.35455 1.36483 1.37311 1.38328 1.39147 1.39800 1.40107 1.42246 1.43929 1.44550 1.45009 1.45528 1.46079 1.47488 1.47732 1.48567 1.49210 1.49568 1.50966 1.51181 1.51830 1.52201 1.52683 1.53621 1.53964 1.54354 1.54560 1.55513 1.56319 1.57751 1.57997 1.58138 1.58585 1.59335 1.59881 1.60292 1.60796 1.62240 1.62650 1.63533 1.64407 1.64790 1.65323 1.66144 1.67140 1.67673 1.68209 1.68779 1.69762 1.70766 1.71281 1.71642 1.72119 1.72516 1.73214 1.73543 1.73999 1.75476 1.76471 1.77718 1.78233 1.78698 1.78922 1.80463 1.80905 1.81566 1.82601 1.82758 1.83679 1.84625 1.85436 1.85916 1.86514 1.87753 1.89333 1.90178 1.90978 1.91296 1.92297 1.92689 1.93236 1.93826 1.94313 1.95141 1.96170 1.96993 1.97575 1.98202 1.98818 1.99856 2.00277 2.00888 2.01318 2.02072 2.02794 2.03266 2.04670 2.05146 2.05827 2.07160 2.07472 2.08716 2.09469 2.09880 2.10600 2.11447 2.11742 2.12168 2.14458 2.15037 2.16260 2.17244 2.19347 2.20317 2.21152 2.22579 2.23272 2.23881 2.24757 2.25904 2.27927 2.29393 2.31522 2.31924 2.32149 2.33426 2.34479 2.35186 2.35755 2.36967 2.39014 2.40647 2.41535 2.42669 2.43641 2.45583 2.45809 2.46688 2.48196 2.48930 2.49545 2.50549 2.52221 2.53672 2.54812 2.55239 2.56538 2.57924 2.58153 2.59481 2.61100 2.62809 2.63213 2.63772 2.63996 2.65354 2.66244 2.67178 2.68273 2.69834 2.71387 2.71806 2.72552 2.73335 2.73636 2.73934 2.75035 2.75714 2.76671 2.77136 2.77788 2.78654 2.79489 2.79701 2.80471 2.81556 2.82568 2.82801 2.83241 2.84087 2.84845 2.85414 2.86090 2.86732 2.87773 2.88735 2.89586 2.90133 2.90953 2.91602 2.92708 2.93668 2.94308 2.95448 2.95940 2.96880 2.97916 2.99156 3.00264 3.00556 3.01259 3.04860 3.05477 3.07696 3.08489 3.09709 3.10588 3.11033 3.11427 3.12214 3.13026 3.14125 3.14947 3.17310 3.18055 3.18369 3.20192 3.20510 3.20966 3.23480 3.24813 3.27192 3.28489 3.32556 3.34322 3.36026 3.37296 3.37957 3.40316 3.41811 3.42268 3.45686 3.46999 3.54359 3.55013 3.57289 3.57933 3.60382 3.64246 3.64878 3.66537 3.69799 3.70572 3.73650 3.77850 3.78243 3.79762 3.82163 3.83565 3.84797 3.85907 3.89667 3.90223 3.96899 3.97526 3.98884 4.00264 4.01453 4.03849 4.07241 4.09091 4.10439 4.13413 4.16210 4.17571 4.18059 4.19294 4.23291 4.25536 4.31308 4.32272 4.53846 4.56681 4.62858 4.84451 4.85240 4.87176 5.12873 5.13652 5.15953 5.25468 5.43236 5.44414 5.66002 5.87334 5.90062 6.34153 6.46130 6.74597 9.79160 9.83922 23.55491 23.55559 23.63527 23.77657 23.80581 23.86724 23.89045 23.91888 23.94935 23.96010 23.97290 23.99070 24.00081 24.02077 24.04160 24.07989 24.09032 24.10249 24.17233 24.18894 24.19955 24.35616 25.99145 26.05727 26.10448 26.24217 26.65868 26.70166 35.87452 49.94105 49.98691 50.02708 66.80647 215.79041 215.84478 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 0.074591 0.217231 -0.196223 0.142947 -0.254276 -0.080326 -0.327614 0.532938 -0.274181 0.109616 -0.515008 -0.538580 -1.091732 -0.663440 0.511092 0.547456 0.660245 -0.511574 0.428148 -0.629147 -0.593832 0.041458 0.001387 -0.436015 0.232474 -0.299638 -0.098360 -0.189594 -0.121388 0.204151 0.220785 0.175013 0.158273 0.170503 0.167166 0.159120 0.165640 0.203934 0.263681 0.209726 0.176435 0.186360 0.194022 0.166391 0.166561 0.171330 0.162252 -0.00000 3.0395 3.7765 -4.6314 6.7046 -170.2944 -192.3300 -200.4890 4.0724 0.9155 -12.9226 17.4101 -4.6255 -12.7845 4.0724 0.9155 -12.9226 -73.1674 34.0516 -21.2439 96.8472 0.7827 -83.9130 59.1364 -51.0588 -31.2970 29.3173 -7004.0202 -6147.7551 -1949.4285 66.3458 175.3488 42.6047 -308.7924 75.3051 -130.5007 -2325.1043 -1720.3202 -1464.2590 -140.0708 158.0038 187.0412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 APULGAR 2024-10-02T00:00:00.000 0 Electronic spectrum Cyfluthrin CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2244556 RMSD=3.647e-09 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -1.8839889269 -0.4892567762 -2.3278446109 0 -4.3155013642 -1.3492298293 -0.9373711286 0 3.9344772699 -3.1315015285 0.2999312274 0 1.0129870803 2.4123895507 -0.043407712 0 1.2034084464 1.9888548056 2.1646256748 0 1.3961478167 -2.540247045 -0.4596721626 0 3.02476113 3.3431656314 -2.5142901414 0 -1.9190531358 3.1002168882 0.5608960582 0 -1.7532787155 1.7430248193 -0.0804434466 0 -0.9732008749 2.080340158 1.2042342156 0 -3.1683841893 3.4146221465 1.363090894 0 -1.3740589409 4.3058371679 -0.1806239181 0 -2.8041114391 0.7153661374 -0.0558109698 0 0.4969894235 2.1602013015 1.1894902476 0 -2.9620453347 -0.2397912859 -0.9705514941 0 2.4389099458 2.2776791523 -0.1928653219 0 2.8711712007 0.8180971728 -0.1320869594 0 2.7476240034 2.8825988434 -1.4934978089 0 1.9468937681 -0.1822516555 -0.4161010218 0 4.1706702806 0.4909877853 0.2558584736 0 2.2958935808 -1.5158041969 -0.2435199504 0 4.5433560876 -0.8453452498 0.3728409188 0 3.597045131 -1.8286790888 0.1373960161 0 0.2024905354 -2.5529055297 0.2687995754 0 -0.0014301612 -1.7978639332 1.4219726312 0 -0.7823484184 -3.41302248 -0.2120224152 0 -1.221943792 -1.9067227312 2.0910746667 0 -1.9885420947 -3.518053688 0.4734837911 0 -2.216576195 -2.763404977 1.625689733 0 -1.1313030919 1.7440734065 -0.9658492992 0 -1.3340856921 1.639740359 2.1246801593 0 -3.9803347547 3.7074101163 0.6904561492 0 -3.5092027993 2.5729572133 1.9675737643 0 -2.9693163688 4.2523738968 2.0374335024 0 -1.0618470134 5.0776488599 0.5295661223 0 -0.52697205 4.0611520028 -0.8191424966 0 -2.1651434402 4.7264467647 -0.8085275033 0 -3.5292292078 0.7395206017 0.7489534589 0 2.9569530226 2.85279277 0.578776705 0 0.9335126008 0.0539443108 -0.7139810345 0 4.8866309771 1.2726233318 0.4800969141 0 5.5428558956 -1.1314175145 0.6755584107 0 0.763928205 -1.1324310289 1.7980030431 0 -0.5954290299 -3.9811894253 -1.1152733751 0 -1.3867210012 -1.3114865182 2.981984786 0 -2.7581638008 -4.1800998595 0.0948870816 0 -3.1640564337 -2.8346985878 2.1461247738 Gaussian 16 2-Oct-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:-1.884,-.4893,-2.3278;-4.3155,-1.3492,-.9374;3.9345,-3.1315,.2999;1.013,2.4124,-.0434;1.2034,1.9889,2.1646;1.3961,-2.5402,-.4597;3.0248,3.3432,-2.5143;-1.9191,3.1002,.5609;-1.7533,1.743,-.0804;-.9732,2.0803,1.2042;-3.1684,3.4146,1.3631;-1.3741,4.3058,-.1806;-2.8041,.7154,-.0558;.497,2.1602,1.1895;-2.962,-.2398,-.9706;2.4389,2.2777,-.1929;2.8712,.8181,-.1321;2.7476,2.8826,-1.4935;1.9469,-.1823,-.4161;4.1707,.491,.2559;2.2959,-1.5158,-.2435;4.5434,-.8453,.3728;3.597,-1.8287,.1374;.2025,-2.5529,.2688;-.0014,-1.7979,1.422;-.7823,-3.413,-.212;-1.2219,-1.9067,2.0911;-1.9885,-3.5181,.4735;-2.2166,-2.7634,1.6257;-1.1313,1.7441,-.9658;-1.3341,1.6397,2.1247;-3.9803,3.7074,.6905;-3.5092,2.573,1.9676;-2.9693,4.2524,2.0374;-1.0618,5.0776,.5296;-.527,4.0612,-.8191;-2.1651,4.7264,-.8085;-3.5292,.7395,.749;2.957,2.8528,.5788;.9335,.0539,-.714;4.8866,1.2726,.4801;5.5429,-1.1314,.6756;.7639,-1.1324,1.798;-.5954,-3.9812,-1.1153;-1.3867,-1.3115,2.982;-2.7582,-4.1801,.0949;-3.1641,-2.8347,2.1461; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G3_insectic #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 CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 3177.7359552455 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 -0.0642018192 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930055 0.000000 6.909502 8.530507 0.000000 4.693684 6.583444 6.275963 0.000000 5.987934 7.157064 6.095398 2.256336 0.000000 4.296036 5.854029 2.714718 4.984847 5.238020 0.000000 6.230413 8.853514 7.118198 3.319464 5.200359 6.441147 0.000000 4.607643 5.271181 8.553726 3.071669 3.681962 6.621703 5.827272 0.000000 3.170328 4.106257 7.500417 2.846339 3.720587 5.330021 5.595867 1.510221 0.000000 4.461832 5.245893 7.215702 2.368926 2.380830 5.452726 5.604092 1.532537 1.540357 0.000000 5.523853 5.413159 9.717648 4.524000 4.667745 7.721262 7.307136 1.517628 2.623081 2.573786 0.000000 5.278590 6.419076 9.150164 3.049912 4.184727 7.390587 5.071721 1.516704 2.592653 2.651670 2.529214 0.000000 2.731278 2.706290 7.767466 4.177354 4.755242 5.329568 6.850197 2.617474 1.470013 2.608276 3.071150 3.866796 0.000000 5.006029 6.324533 6.372579 1.360107 1.216255 5.061861 4.637567 2.667587 2.617341 1.472432 3.877973 3.159397 3.812557 0.000000 1.751195 1.750371 7.585390 4.867704 5.669850 4.954487 7.145807 3.819531 2.486960 3.750761 4.340875 4.879388 1.331923 4.731878 0.000000 5.558914 7.702651 5.633720 1.440049 2.677246 4.936694 2.620591 4.498507 4.227640 3.692334 5.929198 4.318832 5.472557 2.386580 6.009390 0.000000 5.398340 7.549440 4.112978 2.449996 3.070341 3.682592 3.474831 5.351126 4.716322 4.261245 6.741938 5.494421 5.676725 3.030602 5.987367 1.523458 0.000000 5.789420 8.252599 6.387050 2.309291 4.070043 5.683532 1.153665 5.103505 4.853192 4.665395 6.591077 4.553846 6.130710 3.575701 6.528638 1.467269 2.476059 0.000000 4.292398 6.391491 3.627846 2.782669 3.453494 2.421851 4.241788 5.164753 4.184571 4.033827 6.501469 5.588123 4.848461 3.188610 4.940487 2.518566 1.391277 3.345932 0.000000 6.655471 8.765005 3.630449 3.708410 3.832968 4.171132 4.137844 6.632183 6.064146 5.466705 7.977175 6.744451 6.985346 4.141723 7.274184 2.528362 1.395063 3.287113 2.418670 0.000000 4.782220 6.649791 2.364482 4.137221 4.390367 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7.143918 2.428070 3.912885 4.999963 4.714619 2.188750 1.082034 2.201666 3.516304 2.690380 2.164416 2.733128 2.699511 3.691702 4.191944 4.076853 3.672635 5.583343 4.784792 6.379572 6.028183 4.665554 4.418555 5.223568 4.762490 5.522365 5.311427 0.000000 4.965884 5.215260 7.338407 3.287300 2.561709 5.621863 6.589480 2.218242 2.246989 1.082399 2.663621 3.524783 2.787469 2.120919 3.970309 4.473643 4.842756 5.594306 4.532113 5.925746 5.361211 6.617319 6.347857 4.835663 3.753251 5.594194 3.548395 5.455053 4.518348 3.098932 0.000000 5.578245 5.322759 10.467448 5.210460 5.656660 8.322414 7.711967 2.152754 3.068041 3.457482 1.094270 2.812396 3.300416 4.763331 4.401847 6.635593 7.481166 7.121474 7.175373 8.773433 8.218596 9.668597 9.400577 7.540913 6.831899 7.857617 6.410066 7.498109 6.771776 3.836016 3.651697 0.000000 5.519882 4.946956 9.525243 4.951770 4.752758 7.489916 7.960717 2.187538 2.822487 2.693820 1.090851 3.489479 2.835822 4.101872 4.104085 6.335198 6.942426 7.157009 6.560646 8.139104 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6.230651 5.364592 4.274237 4.593388 8.446064 5.060452 4.340838 3.851738 5.303890 6.446439 3.917312 4.337513 4.387792 6.131658 5.688780 7.396831 4.892356 6.447114 4.899722 6.495439 5.761692 3.380546 2.142249 3.870840 1.084057 3.394658 2.153198 4.998708 3.073676 6.096496 4.541240 5.861171 6.851347 6.637242 7.171511 3.712600 6.479517 4.572532 7.231322 7.305550 2.461537 4.953885 0.000000 4.500681 3.391855 6.777392 7.596158 7.617997 4.500551 9.841217 7.343316 6.010320 6.603776 7.710799 8.602487 4.898000 7.210659 4.086901 8.294292 7.531461 9.094964 6.195278 8.357853 5.723328 8.031814 6.776405 3.382821 3.877600 2.141599 3.393078 1.083494 2.154924 6.234394 6.326025 8.003825 7.048035 8.655905 9.421908 8.586728 8.971867 5.022451 9.075147 5.675374 9.398056 8.862199 4.959236 2.486257 4.294780 0.000000 5.211149 3.611148 7.340688 7.055046 6.507055 5.260451 9.908932 6.267871 5.282372 5.463022 6.298188 7.720434 4.192975 6.266373 4.060545 7.937286 7.413308 8.993459 6.302562 8.272334 6.104174 8.155138 7.124574 3.864893 3.406116 3.401154 2.153131 2.155583 1.083353 5.897595 4.834238 6.751627 5.421600 7.090581 8.344926 7.956116 8.179164 3.854930 8.501229 5.771874 9.190175 8.993000 4.295110 4.306856 2.485510 2.486449 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:1.9109,-.4325,2.2936;4.3579,-1.2026,.8778;-3.8159,-3.4015,-.1825;-1.1595,2.2814,.0049;-1.3654,1.8056,-2.1911;-1.2969,-2.6746,.5217;-3.173,3.1637,2.4921;1.7258,3.0966,-.663;1.636,1.746,.0067;.8197,2.0201,-1.2704;2.9452,3.4544,-1.4926;1.1356,4.2892,.0648;2.7346,.7695,-.0165;-.6522,2.0299,-1.2318;2.9533,-.1587,.9133;-2.5746,2.0817,.1815;-2.937,.6022,.156;-2.8908,2.6968,1.4756;-1.9611,-.347,.4429;-4.2255,.2057,-.2031;-2.2483,-1.6989,.3018;-4.5352,-1.149,-.2883;-3.539,-2.0811,-.0506;-.1161,-2.6446,-.2269;.0323,-1.9037,-1.3976;.9168,-3.447,.253;1.2456,-1.9673,-2.0855;2.1152,-3.5078,-.4511;2.2878,-2.766,-1.6212;1.0293,1.7348,.9026;1.1863,1.5791,-2.1884;3.753,3.799,-.8398;3.3162,2.6182,-2.0867;2.695,4.2682,-2.1791;.775,5.031,-.6544;.3118,4.017,.7224;1.9156,4.7595,.6708;3.4444,.8123,-.834;-3.1323,2.616,-.5918;-.9556,-.0568,.7187;-4.9818,.9476,-.4298;-5.5246,-1.4885,-.5681;-.7702,-1.2832,-1.7729;.7722,-4.0054,1.17;1.3669,-1.3826,-2.9903;2.9219,-4.1246,-.0734;3.2289,-2.8022,-2.1565; 0.1745983 0.1400445 0.0966926 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= 1.05D-06 NBF= 1309 NBsUse= 1303 1.00D-06 EigRej= 8.32D-07 NBFU= 1303 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= 1470 1470 1470 1470 1470 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22947569360 -2150.31852328371 -0.089047590109 -2150.31825493911 0.000268344599 -2150.31910094420 -0.000846005095 -2150.31915583362 -0.000054889415 -2150.31916062531 -0.000004791694 -2150.31916157564 -0.000000950330 -2150.31916164772 -0.000000072079 -2150.31916166641 -0.000000018687 -2150.31916166658 -0.000000000173 -2150.31916166642 0.000000000160 -2150.31916166626 0.000000000162 -2150.31916166681 -0.000000000550 -2150.31916167 13 2.142607957448e+03 -1.141057661872e+04 3.939960281302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2826719618 LenY= 2824518846 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. PT70270.900S Wed Oct 2 23:28:47 2024 -101.56913 -101.56728 -24.70562 -19.19168 -19.17862 -19.13163 -14.33576 -10.32325 -10.29167 -10.28461 -10.27123 -10.25292 -10.24355 -10.23608 -10.20834 -10.20814 -10.19943 -10.19870 -10.19810 -10.19257 -10.19245 -10.19186 -10.17741 -10.17674 -10.17588 -10.17445 -10.16969 -10.15922 -10.15717 -9.48383 -9.48187 -7.24783 -7.24598 -7.23891 -7.23866 -7.23685 -7.23673 -1.24070 -1.13055 -1.09038 -1.04250 -0.93340 -0.91861 -0.89377 -0.88596 -0.86006 -0.83904 -0.81739 -0.77891 -0.77121 -0.75825 -0.75321 -0.74007 -0.72971 -0.69251 -0.67112 -0.65498 -0.63913 -0.61631 -0.60474 -0.59981 -0.58193 -0.56375 -0.56191 -0.55191 -0.54169 -0.52538 -0.51053 -0.50414 -0.49852 -0.49150 -0.48985 -0.48559 -0.47441 -0.46995 -0.46346 -0.45174 -0.44530 -0.43859 -0.43738 -0.43208 -0.42894 -0.42269 -0.41817 -0.41181 -0.40929 -0.40353 -0.39874 -0.39349 -0.38754 -0.38413 -0.37953 -0.37539 -0.37484 -0.36647 -0.36497 -0.36136 -0.34983 -0.34842 -0.34469 -0.34156 -0.33469 -0.33334 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0.63507 0.63522 0.63739 0.63945 0.64371 0.64904 0.65180 0.65468 0.66438 0.66493 0.66690 0.67041 0.67263 0.67460 0.67781 0.68292 0.68750 0.68949 0.69020 0.69554 0.69720 0.70176 0.70415 0.70843 0.70909 0.71499 0.71781 0.72307 0.72447 0.72657 0.73017 0.73360 0.73656 0.74409 0.74497 0.75515 0.75595 0.75765 0.76150 0.76834 0.77044 0.77765 0.78023 0.78335 0.78569 0.79137 0.79379 0.79594 0.80031 0.80601 0.80927 0.81121 0.81453 0.82076 0.82315 0.82647 0.82858 0.83300 0.83485 0.84037 0.84221 0.84426 0.84828 0.85972 0.86470 0.87054 0.87430 0.87866 0.87978 0.88474 0.89064 0.89263 0.90366 0.90738 0.91149 0.91349 0.92022 0.92506 0.92802 0.93567 0.93892 0.94367 0.94928 0.95559 0.95983 0.96906 0.97099 0.97390 0.98522 0.98964 0.99222 0.99821 1.00106 1.00653 1.00955 1.01414 1.01611 1.02308 1.02608 1.03640 1.03968 1.04144 1.04715 1.04976 1.05130 1.05843 1.06192 1.06637 1.07452 1.08556 1.08829 1.09028 1.09225 1.09785 1.10215 1.11285 1.11392 1.11643 1.12339 1.12538 1.13023 1.13417 1.14036 1.14353 1.15009 1.15351 1.15512 1.15835 1.16277 1.16639 1.17428 1.17572 1.18031 1.18410 1.18692 1.19344 1.19562 1.19762 1.20136 1.20240 1.20939 1.21129 1.21398 1.21680 1.22392 1.23068 1.23215 1.23798 1.23934 1.24259 1.24472 1.24923 1.25278 1.25659 1.25829 1.26209 1.26695 1.27329 1.27666 1.27998 1.28318 1.28605 1.28990 1.29344 1.29713 1.29944 1.30132 1.30496 1.31318 1.31537 1.31684 1.32153 1.32357 1.32543 1.32867 1.33126 1.33426 1.34124 1.34402 1.35096 1.35612 1.35727 1.35910 1.36378 1.36713 1.37086 1.37450 1.37661 1.37855 1.38263 1.38707 1.39033 1.39277 1.39464 1.39660 1.40519 1.40884 1.41597 1.41760 1.42106 1.42450 1.42710 1.42802 1.43351 1.43588 1.44014 1.44249 1.45130 1.45328 1.45561 1.45964 1.46105 1.46569 1.46823 1.47770 1.47785 1.47965 1.48860 1.49380 1.49502 1.49749 1.50501 1.51002 1.51402 1.51723 1.52117 1.52391 1.52957 1.53582 1.53846 1.54234 1.54684 1.55278 1.55974 1.56259 1.57171 1.57533 1.57859 1.58035 1.59120 1.59322 1.59761 1.60022 1.60587 1.61567 1.61768 1.62187 1.63018 1.63826 1.64302 1.64670 1.65049 1.65537 1.65911 1.66434 1.67145 1.67700 1.68218 1.68583 1.68722 1.69775 1.70403 1.70539 1.72465 1.72855 1.73447 1.73739 1.74349 1.74618 1.74884 1.75682 1.76096 1.77436 1.78735 1.78976 1.79603 1.79838 1.80262 1.81397 1.81680 1.82352 1.83091 1.83381 1.84278 1.84819 1.86143 1.86323 1.86904 1.87580 1.88352 1.88894 1.89403 1.89701 1.90032 1.91069 1.91421 1.93046 1.93544 1.94384 1.95091 1.95813 1.96569 1.96837 1.97640 1.98193 1.98769 1.99297 2.00880 2.01025 2.01667 2.02246 2.02761 2.03420 2.04208 2.05101 2.06093 2.06653 2.07320 2.07714 2.07918 2.08550 2.09217 2.09742 2.10269 2.11005 2.11913 2.12124 2.12836 2.13050 2.13562 2.14169 2.14598 2.15342 2.16054 2.16710 2.17016 2.18014 2.18336 2.19221 2.20258 2.20781 2.21376 2.22132 2.22266 2.22512 2.23676 2.24592 2.25518 2.26721 2.27984 2.29016 2.30641 2.31003 2.31713 2.32462 2.33371 2.34502 2.36046 2.36364 2.37441 2.37774 2.39005 2.39591 2.39894 2.40318 2.40908 2.41593 2.42166 2.42681 2.43463 2.43685 2.45413 2.45504 2.46456 2.46762 2.47643 2.47926 2.48876 2.49881 2.50183 2.51289 2.52698 2.53473 2.54474 2.55456 2.56275 2.56494 2.59068 2.59234 2.60543 2.61873 2.63396 2.64447 2.65310 2.67197 2.67913 2.69098 2.69376 2.69931 2.71476 2.73462 2.74630 2.76107 2.76933 2.77924 2.78140 2.79319 2.80037 2.80365 2.82022 2.82411 2.82963 2.83835 2.84625 2.85056 2.85429 2.85870 2.86341 2.86989 2.87316 2.87359 2.88245 2.88383 2.89204 2.89704 2.89796 2.91113 2.91814 2.92043 2.92511 2.93131 2.93447 2.94113 2.95528 2.95904 2.96666 2.96964 2.97635 2.98019 2.98573 2.99020 2.99815 3.00318 3.00663 3.00858 3.01780 3.02449 3.02756 3.03140 3.03637 3.04572 3.05123 3.05687 3.05886 3.06061 3.07112 3.07822 3.08654 3.09467 3.10015 3.10586 3.11913 3.12109 3.12447 3.13571 3.14046 3.14215 3.14929 3.15834 3.16332 3.16605 3.17455 3.17966 3.18250 3.19029 3.19570 3.20810 3.21691 3.21866 3.22292 3.22713 3.23360 3.24278 3.24721 3.25594 3.25951 3.26800 3.27579 3.28243 3.28778 3.28846 3.29576 3.29963 3.30447 3.31406 3.31533 3.31847 3.32346 3.32537 3.33700 3.34161 3.34898 3.35233 3.35989 3.36951 3.37684 3.38319 3.38983 3.39788 3.39958 3.40808 3.41320 3.42278 3.42799 3.43608 3.43918 3.44885 3.45287 3.45920 3.46294 3.48037 3.48552 3.49678 3.50076 3.50318 3.51772 3.52554 3.52748 3.53584 3.53846 3.55257 3.55736 3.56290 3.56716 3.57416 3.58468 3.58973 3.59269 3.59972 3.60079 3.61771 3.62110 3.62994 3.63439 3.63972 3.64638 3.65484 3.65988 3.66743 3.66885 3.67300 3.68253 3.69201 3.69953 3.70570 3.71372 3.71794 3.73095 3.73737 3.74805 3.76079 3.76417 3.76945 3.77888 3.78118 3.78250 3.79207 3.80378 3.81108 3.81558 3.82297 3.83479 3.84671 3.85083 3.85692 3.86143 3.87471 3.88356 3.89657 3.91848 3.92180 3.94511 3.94799 3.95458 3.98421 3.98707 4.00061 4.00294 4.01526 4.01933 4.04385 4.06443 4.06647 4.07530 4.09610 4.11092 4.12463 4.13777 4.16381 4.18685 4.19283 4.20145 4.20715 4.21903 4.22442 4.23336 4.24006 4.24604 4.25803 4.26884 4.27914 4.28172 4.28327 4.30586 4.31223 4.31625 4.33235 4.33722 4.34471 4.34816 4.34896 4.35462 4.36135 4.36533 4.37146 4.37973 4.38103 4.38817 4.39435 4.39880 4.40194 4.40820 4.40983 4.41813 4.43002 4.43183 4.44394 4.45008 4.46225 4.46866 4.47799 4.48327 4.48651 4.49881 4.50744 4.51603 4.52155 4.52938 4.53435 4.54071 4.54999 4.55081 4.56388 4.57057 4.58181 4.58491 4.58823 4.60151 4.60820 4.61156 4.61908 4.62463 4.64577 4.65974 4.66092 4.68149 4.68804 4.70525 4.71249 4.71730 4.73870 4.75057 4.75707 4.76440 4.77868 4.77997 4.78615 4.79743 4.81239 4.82143 4.84192 4.85657 4.87947 4.89097 4.90639 4.92046 4.93445 4.96623 4.97706 4.99099 5.00353 5.01713 5.01999 5.09378 5.10274 5.13583 5.16767 5.19480 5.20484 5.20794 5.22469 5.22957 5.23728 5.24779 5.26463 5.26533 5.28052 5.29089 5.31176 5.31858 5.33254 5.33879 5.35700 5.36855 5.37931 5.40874 5.45145 5.45886 5.48484 5.50185 5.52575 5.53576 5.56747 5.57408 5.59190 5.61403 5.63913 5.65066 5.66414 5.67475 5.70218 5.72287 5.73896 5.74592 5.75926 5.78765 5.79202 5.80000 5.81302 5.81761 5.83988 5.85629 5.86828 5.87759 5.88770 5.90228 5.90852 5.93814 5.95481 5.96049 5.97801 5.98861 5.99950 6.01980 6.02465 6.08073 6.13778 6.21525 6.23624 6.29521 6.34403 6.45411 6.47609 6.51604 6.55760 6.61086 6.62390 6.66166 6.68671 6.73014 6.75034 6.76595 6.79957 6.88726 6.91458 6.92441 6.93986 7.04108 7.06814 7.09255 7.11325 7.12421 7.12947 7.14090 7.16839 7.17039 7.18837 7.19400 7.21276 7.23256 7.23428 7.24396 7.25120 7.26400 7.26687 7.27697 7.28400 7.28642 7.30721 7.31264 7.31595 7.32617 7.33714 7.35148 7.36651 7.36767 7.36915 7.38232 7.40077 7.41762 7.43276 7.43692 7.45057 7.46133 7.46928 7.47371 7.48377 7.49044 7.49977 7.50691 7.52333 7.53317 7.54741 7.56292 7.56794 7.59129 7.61888 7.62554 7.63487 7.63732 7.64009 7.66632 7.67042 7.68059 7.69410 7.71072 7.72105 7.72491 7.73723 7.75019 7.78442 7.81924 7.84249 7.86514 7.86885 7.91934 7.92285 7.93087 7.96142 7.96777 7.97057 7.97293 7.97728 7.99411 8.00329 8.02531 8.04094 8.05118 8.06021 8.12246 8.12548 8.13411 8.15432 8.17639 8.22172 8.22304 8.26183 8.28591 8.29332 8.30296 8.31038 8.31756 8.34869 8.36320 8.39419 8.44968 8.47131 8.48000 8.52229 8.54383 8.60873 8.63148 8.67894 8.71466 8.73898 8.81676 8.97317 9.03529 9.38221 9.39872 10.07155 10.09393 10.19717 10.19787 10.88670 10.89534 11.18043 14.43029 14.46026 14.46977 14.49315 14.49394 14.50514 14.58911 14.62200 14.68998 14.80509 14.98576 15.04518 15.11220 15.12768 15.24593 19.33048 19.36073 19.39333 19.48982 19.74487 24.03770 24.07992 24.09886 24.34314 24.45473 24.58767 24.61937 24.65804 24.76461 24.97043 24.98041 24.98551 25.00141 25.15429 25.25240 25.38236 25.39215 25.41185 25.43217 25.71719 25.80927 25.81624 26.29966 26.42938 26.66892 26.80152 27.97630 28.37944 37.01114 50.25793 50.29778 50.49967 67.03616 216.09439 216.13128 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 -0.925153 -0.779571 -0.563044 -0.387924 -0.807181 -0.888484 -1.152397 0.236548 0.157335 -0.104094 -0.478308 -0.491924 0.193613 0.555384 0.902477 1.141493 0.479035 0.608401 -0.107064 -0.370413 0.341501 -0.348306 0.137497 0.857509 -0.620331 -0.272073 -0.032363 -0.008411 -0.325351 0.171883 0.164814 0.161494 0.171993 0.155270 0.159765 0.182912 0.155655 0.172734 0.196247 0.227736 0.168612 0.171656 0.183774 0.163050 0.148827 0.145453 0.149724 -0.00000 3.0255 3.5557 -4.4928 6.4794 -170.4052 -191.1761 -199.9444 4.9428 1.1584 -12.9654 16.7700 -4.0008 -12.7692 4.9428 1.1584 -12.9654 -71.1135 29.8042 -20.4430 93.9045 -1.5100 -82.3517 58.6935 -51.4295 -30.9873 29.6405 -7005.5728 -6126.6918 -1945.5368 77.0262 177.6567 56.0344 -307.9545 79.2633 -131.1349 -2316.6447 -1715.8424 -1460.9867 -140.1960 158.6342 187.4049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 APULGAR 2024-10-02T00:00:00.000 0 Single Point Cyfluthrin CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3191617 RMSD=1.667e-09 Dipole=-1.2862797,1.3732941,1.7198394 Quadrupole=12.7633958,-2.9271282,-9.8362676,-3.0717529,0.8429376,9.493205 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -1.8839889269 -0.4892567762 -2.3278446109 0 -4.3155013642 -1.3492298293 -0.9373711286 0 3.9344772699 -3.1315015285 0.2999312274 0 1.0129870803 2.4123895507 -0.043407712 0 1.2034084464 1.9888548056 2.1646256748 0 1.3961478167 -2.540247045 -0.4596721626 0 3.02476113 3.3431656314 -2.5142901414 0 -1.9190531358 3.1002168882 0.5608960582 0 -1.7532787155 1.7430248193 -0.0804434466 0 -0.9732008749 2.080340158 1.2042342156 0 -3.1683841893 3.4146221465 1.363090894 0 -1.3740589409 4.3058371679 -0.1806239181 0 -2.8041114391 0.7153661374 -0.0558109698 0 0.4969894235 2.1602013015 1.1894902476 0 -2.9620453347 -0.2397912859 -0.9705514941 0 2.4389099458 2.2776791523 -0.1928653219 0 2.8711712007 0.8180971728 -0.1320869594 0 2.7476240034 2.8825988434 -1.4934978089 0 1.9468937681 -0.1822516555 -0.4161010218 0 4.1706702806 0.4909877853 0.2558584736 0 2.2958935808 -1.5158041969 -0.2435199504 0 4.5433560876 -0.8453452498 0.3728409188 0 3.597045131 -1.8286790888 0.1373960161 0 0.2024905354 -2.5529055297 0.2687995754 0 -0.0014301612 -1.7978639332 1.4219726312 0 -0.7823484184 -3.41302248 -0.2120224152 0 -1.221943792 -1.9067227312 2.0910746667 0 -1.9885420947 -3.518053688 0.4734837911 0 -2.216576195 -2.763404977 1.625689733 0 -1.1313030919 1.7440734065 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