Gaussian 16 GINC-HAMILTON22 ALCAMI Optimization Cyfluthrin CONF29 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6896,3.1573,1.1251;-5.5004,3.8616,-1.5517;5.0621,-3.5767,-.1803;1.2373,1.3379,-.7962;.1452,1.4681,1.1611;2.4644,-3.4968,.247;3.8241,3.3479,-1.2849;-2.0548,.0868,-.647;-2.4343,1.4947,-.2906;-1.0719,1.2203,-.8846;-2.6307,-.5595,-1.8839;-1.8386,-.8927,.4804;-3.414,2.2628,-1.0703;.1245,1.3692,-.0337;-4.3987,2.9922,-.5596;2.495,1.4103,-.1429;3.21,.0756,-.2054;3.2426,2.488,-.794;2.4784,-1.0808,.0513;4.5703,-.0112,-.4517;3.1008,-2.318,.0634;5.2008,-1.2485,-.4414;4.47,-2.3846,-.1851;1.2902,-3.5654,.944;1.1311,-2.9638,2.1856;.2717,-4.327,.3907;-.0637,-3.1278,2.8687;-.9126,-4.4946,1.0924;-1.0884,-3.8913,2.3283;-2.4216,1.7063,.7724;-.9177,1.4844,-1.925;-2.0009,-1.3921,-2.2003;-3.6267,-.9544,-1.6782;-2.7138,.1226,-2.7291;-1.4843,-.4247,1.3955;-2.7792,-1.3944,.7122;-1.1232,-1.6674,.1965;-3.34,2.2432,-2.1507;2.3519,1.6949,.9053;1.4153,-1.0339,.2465;5.1554,.8744,-.6599;6.2617,-1.3304,-.6348;1.9319,-2.3808,2.6221;.4192,-4.795,-.5737;-.1884,-2.659,3.8356;-1.7033,-5.096,.664;-2.0155,-4.0182,2.8705; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491476/Gau-3599142.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491476/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF29 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7176 1.7186 1.331 1.3493 1.4191 1.1991 1.352 1.3672 1.1483 1.501 1.5189 1.5097 1.509 1.5114 1.4689 1.0839 1.4757 1.0844 1.0909 1.091 1.0893 1.0872 1.0909 1.0921 1.3277 1.0831 1.5154 1.4644 1.0956 1.3923 1.3851 1.385 1.0819 1.3887 1.0816 1.3932 1.3749 1.0815 1.3889 1.3868 1.386 1.0825 1.3868 1.0821 1.3874 1.0818 1.3865 1.0819 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 118.0032 121.145 119.9756 117.8799 115.9886 120.5686 112.8786 122.2111 114.3924 119.1759 114.2261 115.2328 120.6435 115.0777 119.0733 117.4585 114.4111 110.1297 110.4145 113.3694 107.7922 107.27 107.6548 113.3328 109.5013 111.106 107.4634 108.0999 107.0857 125.2948 118.3249 116.3803 123.4209 109.9048 126.6452 114.1462 123.7605 122.0932 110.7494 106.5758 109.7556 112.8874 109.2664 107.5081 118.4216 121.7322 119.7853 120.4951 120.9036 118.6013 120.0255 120.9404 119.0331 124.6456 116.4288 118.8676 119.7558 120.7648 119.4793 118.643 120.2845 121.0705 122.1677 117.0605 120.687 119.2155 120.5953 120.1868 119.4544 119.5358 121.0016 120.6574 119.2447 120.0962 120.4474 119.4098 120.1415 119.5314 120.1639 120.304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 -1 -2 179.7198 estimate D2E/DX2|estimate D2E/DX2 181.2968 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 0.7769 -177.3747 108.8324 -128.0269 -11.8966 -26.3993 156.4125 -48.7548 134.5725 3.252 150.2768 -141.1262 5.8986 -141.0595 2.8013 1.1509 145.0116 158.891 -82.1832 38.7039 89.9836 -151.0907 -30.2036 -55.081 63.8447 -175.2682 -29.4976 90.4675 -151.447 40.4201 160.3852 -81.5293 -176.2948 -56.3297 61.7559 136.8973 -8.3689 -4.9735 -150.2397 134.7562 -45.2882 -153.5198 26.4359 -12.0153 167.9404 122.2097 -55.8675 -168.1493 13.7735 -21.8745 160.0483 0.0039 179.9428 -179.9525 -0.0136 -43.9869 138.8573 -163.3983 19.4459 77.032 -100.1238 -177.1681 2.7554 0.0447 179.9683 177.0815 -3.2938 -0.0363 179.5883 -177.0936 0.0311 2.981 -179.8943 -0.0485 179.8312 -179.6803 0.1994 -2.2496 177.241 -179.6083 -0.1176 179.6091 0.1267 -0.2722 -179.7546 -176.815 2.6157 -0.2607 179.17 176.2681 -2.6953 -0.4568 -179.4201 0.5012 -179.9635 -178.9318 0.6035 0.945 -179.4655 179.8927 -0.5178 -0.0209 179.6794 -179.5523 0.148 -0.7091 179.591 179.7044 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2964.2669642168 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= 1.22D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 7.63D-07 NBFU= 759 Berny optimization. local minimum Step number 51 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00235 0.00324 0.00497 0.00545 0.00626 0.01592 0.01752 0.01909 0.02061 0.02089 0.02178 0.02202 0.02219 0.02255 0.02261 0.02263 0.02266 0.02269 0.02278 0.02288 0.02325 0.02340 0.02352 0.02388 0.02438 0.02473 0.02606 0.02880 0.02959 0.03043 0.03085 0.03935 0.04472 0.04591 0.05321 0.05545 0.05681 0.05856 0.05971 0.06031 0.06634 0.07640 0.08295 0.08923 0.09692 0.10367 0.12437 0.12927 0.15468 0.15663 0.15860 0.15900 0.15956 0.15980 0.16001 0.16007 0.16008 0.16019 0.16029 0.16055 0.16126 0.16272 0.16454 0.16760 0.18238 0.18883 0.20252 0.20916 0.21855 0.21976 0.22024 0.22281 0.23198 0.23276 0.23814 0.24185 0.24452 0.24840 0.24982 0.25181 0.25672 0.26020 0.27802 0.29285 0.29935 0.30557 0.31155 0.31813 0.32262 0.33290 0.33821 0.34295 0.34549 0.34629 0.34713 0.34731 0.34889 0.35104 0.35346 0.35493 0.35558 0.35603 0.35675 0.35705 0.35771 0.35797 0.35816 0.35822 0.35845 0.35922 0.36163 0.36310 0.36571 0.39251 0.43068 0.43348 0.43587 0.43730 0.45389 0.46651 0.47731 0.47998 0.48060 0.48319 0.49011 0.50243 0.50935 0.53633 0.58265 0.61140 0.62596 1.04026 1.33146 1.39963 -5.09778527e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 3.29746 3.30144 2.54464 2.57444 2.75469 2.28439 2.58080 2.62878 2.17649 2.85947 2.89571 2.86836 2.86676 2.89100 2.78224 2.04746 2.79434 2.04626 2.06668 2.06768 2.06175 2.05757 2.06753 2.06889 2.51912 2.04780 2.86354 2.76969 2.06467 2.64159 2.63551 2.63212 2.04410 2.63198 2.04671 2.64397 2.61361 2.04603 2.62593 2.63135 2.63521 2.04649 2.63046 2.04574 2.63417 2.04822 2.63650 2.04800 2.04760 2.02524 2.08412 2.09528 2.04937 2.02507 2.09370 1.97852 2.14563 1.99100 2.08439 1.97198 2.01621 2.11292 2.01718 2.06237 2.05614 1.99434 1.91931 1.92230 1.97208 1.88476 1.87853 1.88423 1.95942 1.91031 1.92439 1.89454 1.89151 1.88180 2.19151 2.06439 2.02728 2.15161 1.92397 2.20750 1.99016 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0.00028 0.00006 0.00023 0.00047 0.00008 0.00031 -0.00009 -0.00038 -0.00027 -0.00021 -0.00010 -0.00053 -0.00009 -0.00014 0.00031 -0.00010 0.00012 -0.00021 0.00001 0.00049 0.00019 0.00008 -0.00023 0.00002 0.00032 -0.00020 0.00011 0.00007 -0.00002 0.00010 0.00002 -0.00003 -0.00003 -0.00007 -0.00007 -0.00007 -0.00004 0.00002 0.00004 0.00000 0.00007 0.00000 0.00006 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00006 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00008 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 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-0.00005 0.00000 -0.00005 -0.00013 -0.00014 -0.00011 -0.00012 -0.00014 -0.00015 0.00004 -0.00005 0.00005 -0.00004 -0.00003 -0.00002 -0.00005 -0.00003 -0.00016 0.00001 -0.00006 0.00010 -0.00002 0.00002 -0.00003 0.00001 0.00017 0.00008 0.00001 -0.00008 -0.00001 0.00008 -0.00005 0.00004 0.00008 0.00006 0.00001 -0.00001 -0.00008 -0.00010 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 3.29746 3.30145 2.54465 2.57446 2.75471 2.28438 2.58079 2.62875 2.17648 2.85946 2.89573 2.86835 2.86675 2.89100 2.78224 2.04746 2.79433 2.04626 2.06668 2.06768 2.06175 2.05757 2.06753 2.06889 2.51911 2.04780 2.86352 2.76967 2.06466 2.64158 2.63549 2.63212 2.04410 2.63197 2.04671 2.64395 2.61361 2.04603 2.62594 2.63134 2.63520 2.04649 2.63045 2.04573 2.63416 2.04822 2.63649 2.04801 2.04760 2.02525 2.08420 2.09529 2.04938 2.02508 2.09368 1.97851 2.14560 1.99102 2.08437 1.97198 2.01622 2.11293 2.01718 2.06238 2.05616 1.99433 1.91931 1.92230 1.97208 1.88476 1.87853 1.88423 1.95943 1.91033 1.92437 1.89453 1.89151 1.88180 2.19153 2.06438 2.02728 2.15161 1.92396 2.20751 1.99015 2.16462 2.12842 1.93382 1.84732 1.88926 1.97870 1.91974 1.89160 2.06290 2.11879 2.10027 2.09940 2.09670 2.08676 2.08875 2.10366 2.09072 2.17332 2.04147 2.06768 2.08613 2.12392 2.07313 2.07347 2.08564 2.12407 2.05457 2.10972 2.11737 2.07860 2.07976 2.12482 2.07841 2.08959 2.11516 2.10028 2.08603 2.09686 2.10088 2.08550 2.09680 2.09078 2.09670 2.09571 3.15923 3.15104 0.04320 -3.08404 1.53015 -2.60118 -0.57623 0.39246 -2.79051 -2.16523 1.03476 0.05430 2.64433 -2.47135 0.11868 -2.48350 0.04902 -0.00058 2.53194 2.76210 -1.44594 0.66279 1.55357 -2.65447 -0.54575 -0.97220 1.10295 -3.07151 -0.57366 1.53137 -2.68457 0.64477 2.74980 -1.46614 -3.13920 -1.03417 1.03308 2.36163 -0.15241 -0.09840 -2.61244 2.44344 -0.69731 -2.58295 0.55948 -0.13937 3.00307 2.24591 -0.88077 -2.82942 0.32709 -0.29396 2.86255 0.00035 -3.14127 3.14111 -0.00050 -1.60619 1.48235 2.60291 -0.59173 0.48202 -2.71263 3.07999 -0.03421 -0.00913 -3.12333 -3.08830 0.06395 -0.00088 -3.13182 3.11112 0.01148 -0.05771 3.12584 0.00822 -3.13470 3.13924 -0.00368 0.03211 -3.10692 3.13492 -0.00411 3.13841 -0.00576 -0.00189 3.13712 -3.08580 0.05174 -0.00288 3.13466 3.09108 -0.05763 0.01001 -3.13870 -0.00540 3.14057 3.14035 0.00314 -0.00891 3.13791 3.13990 0.00353 0.00643 -3.13604 -3.13957 0.00114 0.00082 -3.13990 3.13716 -0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.001669 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.392734e-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 1.7449 1.747 1.3466 1.3623 1.4577 1.2088 1.3657 1.3911 1.1517 1.5132 1.5323 1.5179 1.517 1.5299 1.4723 1.0835 1.4787 1.0828 1.0936 1.0942 1.091 1.0888 1.0941 1.0948 1.3331 1.0837 1.5153 1.4657 1.0926 1.3979 1.3946 1.3929 1.0817 1.3928 1.0831 1.3991 1.3831 1.0827 1.3896 1.3925 1.3945 1.083 1.392 1.0826 1.3939 1.0839 1.3952 1.0838 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.0377 119.4112 120.0506 117.4204 116.0279 119.9602 113.3608 122.9354 114.0759 119.4268 112.9861 115.5204 121.0616 115.5757 118.1653 117.8083 114.2675 109.9685 110.1396 112.9918 107.989 107.6319 107.9585 112.2662 109.453 110.2592 108.5494 108.3754 107.8194 125.5642 118.281 116.1549 123.2783 110.2355 126.4804 114.0277 124.023 121.9493 110.801 105.8444 108.2464 113.3707 109.9934 108.3798 118.1967 121.3956 120.3375 120.2856 120.1318 119.564 119.6767 120.5311 119.7894 124.5234 116.966 118.4699 119.5258 121.6917 118.7825 118.8008 119.4986 121.7004 117.721 120.8753 121.317 119.0945 119.1616 121.7436 119.0843 119.7238 121.1906 120.3374 119.521 120.1411 120.3703 119.4908 120.1382 119.7934 120.131 120.0755 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 -1 181.0097 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 2.4797 -176.6987 87.6803 -149.0275 -33.0074 22.4617 -159.8999 -124.0175 59.3249 3.1129 151.5096 -141.595 6.8017 -142.2942 2.8091 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0560097793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.1974141 0.0763596 0.0633194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 760 759 760 760 760 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= 1.01D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.55D-07 NBFU= 761 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 765 762 765 765 765 MxSgAt= 47 MxSgA2= 47. 1 7.91334520e-02 -1.57405407e+00 -3.67254696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002506403 0.001325748 0.014380258 -0.009225367 0.007294023 -0.009004485 0.006468707 -0.010834856 -0.000023783 -0.001264648 -0.001689318 -0.012382481 -0.000319976 0.000118684 0.014957488 0.004965102 -0.009181664 -0.004684565 0.004490380 0.005591046 -0.003523713 -0.001681086 -0.006997517 0.000091816 -0.006147873 0.005246186 0.004269008 0.007004894 0.003466785 -0.004913013 -0.001102425 -0.001466419 -0.004140301 0.001106071 -0.002511205 0.003343100 0.003572164 -0.001550297 -0.003492466 -0.009730625 -0.000181826 -0.004664246 0.004764832 -0.003510675 -0.002243495 0.010827655 0.002814276 0.003626607 -0.001126798 -0.000239881 0.001080598 -0.002020081 -0.001762076 0.003084855 -0.005998411 0.001857280 0.000776180 0.004138650 0.003966909 -0.001252396 0.002369743 0.004247342 -0.000025456 0.005785557 0.000641015 -0.001030043 -0.002110302 0.006120783 -0.000563613 -0.007248415 0.000206210 0.002884370 0.003829900 0.002430980 0.003405222 0.000062541 -0.003118365 -0.004269300 -0.000701895 0.002318947 0.004614520 -0.004044325 -0.002652208 -0.002122843 -0.004342028 -0.000818797 0.002768008 0.001197075 -0.000214583 -0.000344564 0.001069523 -0.000072869 0.001033390 0.001309215 -0.001632646 -0.000187474 -0.001945867 -0.000768037 0.000814971 -0.000042800 0.001223689 -0.000663250 0.001396641 0.001903129 0.000474805 -0.001776593 -0.000899685 0.000095676 0.000874950 -0.000969967 -0.000517538 0.000020762 -0.000159434 -0.000366433 -0.002495345 -0.000234173 -0.000213357 0.000335667 0.000519973 -0.000276770 -0.000042014 0.001010101 -0.000169532 0.000820230 -0.001268400 -0.000154564 0.000934940 0.000296176 -0.001138121 0.001282531 0.000311599 -0.000772930 -0.000214480 0.000726983 0.001397532 -0.001178793 -0.000787555 -0.000658494 -0.001361181 -0.000115411 0.000700817 0.014957488 0.003948939 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.20641484774 -2150.20757571621 -0.001160868471 -2150.20757159176 0.000004124446 -2150.20759026241 -0.000018670646 -2150.20759121766 -0.000000955251 -2150.20759144156 -0.000000223903 -2150.20759149817 -0.000000056605 -2150.20759150010 -0.000000001934 -2150.20759150044 -0.000000000339 -2150.20759150053 -0.000000000089 -2150.20759150026 0.000000000273 -2150.20759150069 -0.000000000437 -2150.20759150 12 2.143075996432e+03 -1.093161938821e+04 3.700113810950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT551548.900S 2024-09-21T08:29:04.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.391938 0.559266 -0.156102 0.250800 -0.173546 0.008506 -0.229186 0.520850 0.514280 -0.065427 -0.387004 -1.118229 -0.596932 -0.728869 -0.693406 0.611499 0.706054 -0.475358 0.562737 -0.415207 -0.634801 -0.102004 -0.527079 -0.432443 0.025354 -0.047192 -0.018092 0.001400 -0.162489 0.177439 0.174737 0.156388 0.155559 0.134059 0.166615 0.153169 0.166349 0.147096 0.248267 0.178469 0.153686 0.143643 0.140019 0.131565 0.131356 0.128995 0.123271 -0.00000 -101.57993 -101.57793 -24.70645 -19.20113 -19.18681 -19.14030 -14.33545 -10.33297 -10.30225 -10.30034 -10.28166 -10.26900 -10.25437 -10.23056 -10.23008 -10.21982 -10.21955 -10.21914 -10.21552 -10.20584 -10.20552 -10.20453 -10.19583 -10.19499 -10.19470 -10.19285 -10.19033 -10.18975 -10.18376 -9.49432 -9.49223 -7.25921 -7.25722 -7.24898 -7.24867 -7.24680 -7.24659 -1.24716 -1.13997 -1.10749 -1.05522 -0.93475 -0.93387 -0.91348 -0.89868 -0.87686 -0.85079 -0.83057 -0.79247 -0.78907 -0.77266 -0.77137 -0.75851 -0.74513 -0.71995 -0.68645 -0.67244 -0.64527 -0.63406 -0.62245 -0.61340 -0.58866 -0.58009 -0.57649 -0.56558 -0.55068 -0.53692 -0.53182 -0.52041 -0.51114 -0.50860 -0.50065 -0.50031 -0.48675 -0.48437 -0.47548 -0.46790 -0.46534 -0.46063 -0.45609 -0.44703 -0.44585 -0.43395 -0.42873 -0.42253 -0.41957 -0.41777 -0.41629 -0.41066 -0.40696 -0.39975 -0.39021 -0.38643 -0.38404 -0.37962 -0.37716 -0.37074 -0.36472 -0.36258 -0.35503 -0.35103 -0.34615 -0.34276 -0.33940 -0.32909 -0.31734 -0.30965 -0.28459 -0.27576 -0.27233 -0.25910 -0.24856 -0.05376 -0.04605 -0.04004 -0.03178 -0.02422 -0.02393 -0.02122 -0.01251 -0.00349 -0.00029 0.00306 0.00385 0.00921 0.01120 0.01411 0.01571 0.01844 0.02489 0.02838 0.03069 0.03648 0.03912 0.04042 0.04379 0.04749 0.05342 0.05692 0.05801 0.06185 0.06271 0.07059 0.07203 0.07367 0.07668 0.07986 0.08464 0.08564 0.08845 0.09060 0.09430 0.09706 0.09849 0.10113 0.10223 0.10398 0.10812 0.10974 0.11373 0.11489 0.11693 0.11919 0.12243 0.12459 0.12568 0.12890 0.13036 0.13080 0.13405 0.13724 0.13752 0.14078 0.14437 0.14596 0.14769 0.14957 0.15024 0.15410 0.15974 0.16085 0.16336 0.16606 0.16946 0.17301 0.17834 0.17876 0.18117 0.18187 0.18232 0.18455 0.18759 0.18918 0.19109 0.19664 0.19748 0.19999 0.20104 0.20362 0.20551 0.20896 0.21315 0.21357 0.21508 0.21722 0.21800 0.22012 0.22262 0.22331 0.22501 0.22641 0.23130 0.23284 0.23571 0.23783 0.23837 0.24089 0.24320 0.24578 0.24760 0.24821 0.25422 0.25640 0.25937 0.26101 0.26298 0.26560 0.26779 0.27070 0.27088 0.27269 0.27302 0.27840 0.28054 0.28709 0.28736 0.29034 0.29259 0.29395 0.29928 0.30117 0.30397 0.30705 0.30982 0.31390 0.31544 0.31944 0.32489 0.32672 0.32908 0.33079 0.33400 0.33667 0.33969 0.34490 0.34637 0.34978 0.35641 0.35850 0.36048 0.36642 0.37056 0.37196 0.37888 0.38389 0.38517 0.39083 0.39386 0.39662 0.39968 0.40370 0.40730 0.41692 0.42505 0.42705 0.43207 0.43614 0.44740 0.44960 0.45299 0.45882 0.46519 0.46910 0.47396 0.47891 0.48418 0.49036 0.49533 0.50450 0.50857 0.51666 0.52087 0.52658 0.53046 0.53172 0.53596 0.54440 0.54671 0.55341 0.55599 0.55746 0.56085 0.56424 0.57238 0.57625 0.57805 0.58260 0.58806 0.58967 0.59405 0.59702 0.60890 0.61309 0.61831 0.62478 0.62741 0.63115 0.63809 0.64002 0.64139 0.64846 0.65435 0.66004 0.66329 0.66732 0.67170 0.67378 0.67930 0.68159 0.68397 0.68927 0.69344 0.69508 0.69771 0.70059 0.70382 0.70899 0.71184 0.72082 0.72207 0.72376 0.73141 0.73316 0.73654 0.74260 0.74580 0.75169 0.75174 0.76227 0.76512 0.76819 0.76975 0.77581 0.78009 0.78640 0.78832 0.79378 0.79708 0.80266 0.80352 0.80880 0.82257 0.82657 0.83245 0.83391 0.83622 0.84273 0.84813 0.85049 0.85525 0.86075 0.87048 0.87858 0.88060 0.88275 0.89005 0.89684 0.90169 0.91427 0.91846 0.92727 0.92803 0.93163 0.93619 0.94019 0.94543 0.94734 0.95241 0.95445 0.95936 0.96626 0.97393 0.98506 0.98763 0.99231 0.99422 1.00272 1.01474 1.01712 1.02396 1.02688 1.03609 1.03743 1.04392 1.04955 1.05652 1.06061 1.06777 1.07568 1.08417 1.08909 1.09803 1.10381 1.10808 1.11821 1.12386 1.12827 1.14747 1.15211 1.15927 1.18624 1.18822 1.19873 1.20612 1.21234 1.22213 1.24150 1.24550 1.25933 1.26959 1.27237 1.29004 1.29850 1.31202 1.32198 1.33218 1.34518 1.35059 1.36202 1.37286 1.37864 1.39308 1.41178 1.41644 1.43298 1.43686 1.43977 1.44796 1.45140 1.46262 1.46395 1.46666 1.47684 1.48670 1.49212 1.49558 1.50216 1.50739 1.51295 1.51750 1.52116 1.53767 1.53985 1.55025 1.55913 1.56037 1.56433 1.56806 1.57043 1.57761 1.58049 1.59210 1.59876 1.60641 1.61639 1.62029 1.62638 1.63391 1.63905 1.64441 1.65143 1.65404 1.65663 1.67176 1.67865 1.68183 1.68420 1.69865 1.70311 1.70721 1.71706 1.72751 1.73031 1.73812 1.74043 1.74555 1.74913 1.76241 1.76629 1.78364 1.78516 1.79448 1.80562 1.81222 1.82062 1.82912 1.84106 1.84921 1.85869 1.86292 1.87894 1.88549 1.88658 1.90147 1.90620 1.91314 1.91422 1.92585 1.93711 1.94342 1.95418 1.96099 1.96228 1.96941 1.97370 1.97950 1.98704 1.99775 2.00268 2.00888 2.01532 2.01811 2.03051 2.03880 2.04872 2.06190 2.06714 2.07581 2.08042 2.08484 2.08813 2.10079 2.10882 2.11745 2.12342 2.13948 2.14169 2.16340 2.17339 2.17880 2.19013 2.20409 2.21348 2.22366 2.23920 2.24322 2.26002 2.27097 2.28335 2.29474 2.30813 2.31661 2.32176 2.32976 2.33325 2.33939 2.36447 2.38256 2.39493 2.39823 2.41805 2.42527 2.42766 2.45025 2.46264 2.47319 2.47928 2.49424 2.50756 2.51203 2.52745 2.54269 2.54730 2.55046 2.56133 2.58553 2.59462 2.61000 2.61398 2.61650 2.63291 2.64159 2.64656 2.65327 2.66822 2.67701 2.68352 2.69764 2.70520 2.71270 2.71703 2.72103 2.72875 2.73589 2.74164 2.74343 2.75236 2.75676 2.76115 2.77416 2.78393 2.78497 2.79618 2.80518 2.80895 2.81287 2.83094 2.83562 2.84128 2.85800 2.86304 2.86850 2.87365 2.87951 2.88347 2.90664 2.91600 2.92607 2.92829 2.93978 2.94851 2.95501 2.95830 2.97051 2.98572 3.00581 3.00934 3.03729 3.04299 3.05971 3.07550 3.08097 3.08314 3.09834 3.10648 3.11467 3.12825 3.14182 3.14977 3.15963 3.16164 3.17438 3.18160 3.18819 3.20165 3.21994 3.26364 3.28175 3.29825 3.31317 3.33609 3.35450 3.35980 3.37339 3.38644 3.40524 3.43908 3.44295 3.51806 3.52454 3.54307 3.55549 3.61026 3.62388 3.63066 3.64220 3.67625 3.69067 3.71365 3.75915 3.76655 3.77805 3.78343 3.80808 3.82317 3.83360 3.87650 3.88693 3.94350 3.97764 3.97802 3.98548 4.01996 4.02199 4.04525 4.07723 4.10835 4.12545 4.14342 4.15115 4.16627 4.17614 4.21636 4.25290 4.29124 4.32041 4.51820 4.53799 4.60793 4.83063 4.84234 4.87344 5.09725 5.13553 5.14865 5.29130 5.38115 5.44192 5.64237 5.87810 5.90461 6.33570 6.46431 6.75935 9.74448 9.78117 23.48517 23.55316 23.60445 23.75391 23.77645 23.85606 23.86397 23.90635 23.92921 23.93473 23.94596 23.97626 23.97994 23.98719 24.02959 24.06436 24.07351 24.08638 24.15835 24.16224 24.18418 24.34109 25.79114 25.85488 25.91175 26.04771 26.43231 26.52440 35.87056 49.90938 49.97923 50.01243 66.80041 215.73438 215.77412 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 0.396719 0.564249 -0.151091 0.213635 -0.194861 0.055661 -0.234083 0.217159 0.378619 0.007644 -0.412050 -0.636582 -0.688747 -0.690534 -0.685338 -0.103421 1.415203 -0.331163 0.926437 -0.429400 -1.388746 0.008124 -0.456178 -0.788695 0.040052 0.706903 -0.131556 -0.158195 -0.220946 0.188460 0.169143 0.162332 0.158587 0.129898 0.157788 0.155746 0.145853 0.146685 0.219893 0.177885 0.151504 0.144921 0.133188 0.130131 0.134455 0.134919 0.129792 -0.00000 -3.32313074e-01 -9.34107956e-01 -1.03766294e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8447 -2.3743 -2.6375 3.6479 -201.5941 -192.4890 -182.8329 -4.3556 11.3120 -16.9576 -9.2888 -0.1837 9.4725 -4.3556 11.3120 -16.9576 -6.1609 -146.1606 -19.4866 -9.1503 38.9732 14.6823 -13.4547 -31.5882 -51.2861 -38.0734 -15316.3375 -5876.4774 -1803.6734 -42.4499 205.7250 -57.4299 -549.9837 -73.1468 -108.1861 -3206.8331 -2709.8100 -1313.6238 -184.6021 -66.1638 -48.4248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 ALCAMI Optimization Cyfluthrin CONF29 gas 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 CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7449 1.747 1.3466 1.3623 1.4577 1.2088 1.3657 1.3911 1.1517 1.5132 1.5323 1.5179 1.517 1.5299 1.4723 1.0835 1.4787 1.0828 1.0936 1.0942 1.091 1.0888 1.0941 1.0948 1.3331 1.0837 1.5153 1.4657 1.0926 1.3979 1.3946 1.3929 1.0817 1.3928 1.0831 1.3991 1.3831 1.0827 1.3896 1.3925 1.3945 1.083 1.392 1.0826 1.3939 1.0839 1.3952 1.0838 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.0377 119.4112 120.0506 117.4204 116.0279 119.9602 113.3608 122.9354 114.0759 119.4268 112.9861 115.5204 121.0616 115.5757 118.1653 117.8083 114.2675 109.9685 110.1396 112.9918 107.989 107.6319 107.9585 112.2662 109.453 110.2592 108.5494 108.3754 107.8194 125.5642 118.281 116.1549 123.2783 110.2355 126.4804 114.0277 124.023 121.9493 110.801 105.8444 108.2464 113.3707 109.9934 108.3798 118.1967 121.3956 120.3375 120.2856 120.1318 119.564 119.6767 120.5311 119.7894 124.5234 116.966 118.4699 119.5258 121.6917 118.7825 118.8008 119.4986 121.7004 117.721 120.8753 121.317 119.0945 119.1616 121.7436 119.0843 119.7238 121.1906 120.3374 119.521 120.1411 120.3703 119.4908 120.1382 119.7934 120.131 120.0755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 -1 -2 181.0097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5407 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 2.4797 -176.6987 87.6803 -149.0275 -33.0074 22.4617 -159.8999 -124.0175 59.3249 3.1129 151.5096 -141.595 6.8017 -142.2942 2.8091 -0.0318 145.0716 158.2517 -82.851 37.9697 89.0082 -152.0946 -31.2738 -55.7093 63.1879 -175.9914 -32.8772 87.732 -153.8233 36.9339 157.5431 -84.0122 -179.8702 -59.2611 59.1837 135.3105 -8.7328 -5.6392 -149.6826 140.0026 -39.9492 -147.9878 32.0604 -7.9802 172.0681 128.6875 -50.4582 -162.107 18.7473 -16.8366 164.0177 0.0197 -179.9787 179.9724 -0.0261 -92.02 84.9408 149.1425 -33.8966 27.6256 -155.4136 176.4683 -1.9571 -0.526 -178.9514 -176.9444 3.6654 -0.048 -179.4381 178.263 0.6575 -3.3027 179.0918 0.4721 -179.6064 179.8669 -0.2116 1.8302 -178.0177 179.6168 -0.231 179.8184 -0.3348 -0.1054 179.7415 -176.8079 2.9611 -0.1659 179.6031 177.1101 -3.2961 0.5736 -179.8326 -0.309 179.942 179.9282 0.1792 -0.51 179.7881 179.9023 0.2004 0.3684 -179.6826 -179.8841 0.0649 0.0465 -179.9025 179.7465 -0.2025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00058 0.00186 0.00250 0.00299 0.00416 0.00944 0.01157 0.01610 0.01628 0.01713 0.01730 0.01788 0.01836 0.01883 0.01965 0.02010 0.02074 0.02149 0.02240 0.02256 0.02383 0.02404 0.02493 0.02599 0.02679 0.02777 0.02827 0.02888 0.02939 0.02992 0.03054 0.03182 0.03438 0.04426 0.04559 0.04627 0.04762 0.04963 0.05281 0.05473 0.05922 0.06414 0.06528 0.07428 0.07612 0.09259 0.09754 0.10750 0.10779 0.11001 0.11140 0.11414 0.11872 0.11967 0.12152 0.12220 0.12405 0.12496 0.12656 0.12833 0.13008 0.13819 0.14328 0.15086 0.15740 0.16304 0.16903 0.17291 0.17692 0.18288 0.18368 0.18620 0.18747 0.18981 0.19096 0.19455 0.20277 0.20872 0.21303 0.21885 0.22008 0.22096 0.22871 0.23770 0.24440 0.25755 0.27086 0.27670 0.29135 0.29703 0.30033 0.30492 0.30746 0.31847 0.32547 0.32851 0.33068 0.33339 0.33471 0.33652 0.33736 0.34295 0.34570 0.34626 0.35495 0.35541 0.35664 0.35696 0.35788 0.35810 0.35888 0.35916 0.36001 0.36152 0.36219 0.36511 0.37824 0.38657 0.39744 0.40993 0.41160 0.43312 0.44391 0.46420 0.46564 0.46744 0.47032 0.50136 0.51166 0.52521 0.61887 0.78429 0.85134 1.25579 Angle between quadratic step and forces= 80.91 degrees. 1 2 3 0.00849485 0.00009725 0.00000000 0.00002479 0.00000010 0.00000010 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 3.29746 3.30144 2.54464 2.57444 2.75469 2.28439 2.58080 2.62878 2.17649 2.85947 2.89571 2.86836 2.86676 2.89100 2.78224 2.04746 2.79434 2.04626 2.06668 2.06768 2.06175 2.05757 2.06753 2.06889 2.51912 2.04780 2.86354 2.76969 2.06467 2.64159 2.63551 2.63212 2.04410 2.63198 2.04671 2.64397 2.61361 2.04603 2.62593 2.63135 2.63521 2.04649 2.63046 2.04574 2.63417 2.04822 2.63650 2.04800 2.04760 2.02524 2.08412 2.09528 2.04937 2.02507 2.09370 1.97852 2.14563 1.99100 2.08439 1.97198 2.01621 2.11292 2.01718 2.06237 2.05614 1.99434 1.91931 1.92230 1.97208 1.88476 1.87853 1.88423 1.95942 1.91031 1.92439 1.89454 1.89151 1.88180 2.19151 2.06439 2.02728 2.15161 1.92397 2.20750 1.99016 2.16461 2.12842 1.93384 1.84733 1.88926 1.97869 1.91975 1.89158 2.06292 2.11875 2.10028 2.09938 2.09670 2.08678 2.08875 2.10366 2.09072 2.17334 2.04144 2.06769 2.08612 2.12392 2.07315 2.07347 2.08564 2.12407 2.05462 2.10967 2.11738 2.07859 2.07976 2.12483 2.07841 2.08957 2.11518 2.10028 2.08604 2.09686 2.10086 2.08551 2.09681 2.09079 2.09668 2.09571 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6.023471 7.832107 4.959436 7.016193 5.069528 7.102064 6.219932 3.382124 3.875285 2.144159 3.396527 1.083757 2.153923 4.482657 6.424372 5.899927 5.766123 6.729616 2.589997 3.161126 3.508784 7.187759 6.065724 4.321291 7.910241 8.033225 4.957907 2.486200 4.294721 0.000000 7.355408 10.029590 7.821109 7.619794 5.543511 5.247433 10.030357 6.819626 6.903438 7.252020 8.069472 5.579177 8.123081 6.611540 8.362435 7.530233 7.230808 8.924315 5.992188 8.356697 6.076691 8.423336 7.386892 3.857817 3.400543 3.399060 2.152558 2.153081 1.083543 6.030305 8.324063 8.296140 8.097910 8.967607 4.693879 5.529520 5.888738 9.049472 6.928839 5.145292 9.316258 9.408731 4.309445 4.302484 2.482102 2.482326 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1138,-1.638,1.1142;-6.9783,.3248,-.004;5.5763,.6902,-1.7225;-.0565,2.2369,.4996;-.3343,.0563,1.0406;4.3089,-1.1493,-.2642;1.2612,4.7097,2.308;-1.991,.0892,-1.6475;-2.9042,.0285,-.4425;-1.8269,1.1121,-.5185;-2.509,.6312,-2.9673;-.9765,-1.0266,-1.8122;-4.3239,.4151,-.4938;-.6898,1.0331,.4234;-5.3224,-.2175,.1225;1.1341,2.2815,1.3395;2.3662,1.8925,.5476;1.1943,3.644,1.8763;2.754,.5495,.5468;3.0649,2.828,-.2151;3.8356,.1312,-.2247;4.1548,2.4186,-.9796;4.5248,1.086,-.9803;3.4702,-2.199,.096;3.8979,-3.0501,1.1078;2.2774,-2.4267,-.5853;3.1112,-4.1507,1.4458;1.496,-3.5237,-.2336;1.9094,-4.388,.7806;-2.6606,-.7619,.2573;-2.1414,2.1215,-.7528;-1.6726,.962,-3.5893;-3.0458,-.1517,-3.5114;-3.1847,1.4789,-2.844;-.6187,-1.4034,-.8553;-1.4317,-1.8544,-2.364;-.1149,-.6737,-2.3881;-4.5983,1.2852,-1.0784;.9914,1.589,2.1724;2.1993,-.1762,1.1263;2.7727,3.8709,-.2097;4.7241,3.118,-1.5787;4.8347,-2.8435,1.6103;1.9702,-1.7485,-1.3712;3.4386,-4.8196,2.2333;.5647,-3.7052,-.7572;1.2982,-5.2414,1.0495; 0.1974141 0.0763596 0.0633194 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= 1.01D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.55D-07 NBFU= 761 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 766 766 766 766 766 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20759150019 -2150.20759150006 0.000000000128 -2150.20759150 2 2.143075996731e+03 -1.093161938944e+04 3.700113811878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14574 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.07% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.27D-14 1.00D-09 XBig12= 3.32D+02 7.35D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.27D-14 1.00D-09 XBig12= 9.81D+01 1.85D+00. 141 vectors produced by pass 2 Test12= 7.27D-14 1.00D-09 XBig12= 2.59D+00 1.04D-01. 141 vectors produced by pass 3 Test12= 7.27D-14 1.00D-09 XBig12= 1.66D-02 7.41D-03. 141 vectors produced by pass 4 Test12= 7.27D-14 1.00D-09 XBig12= 5.21D-05 6.38D-04. 135 vectors produced by pass 5 Test12= 7.27D-14 1.00D-09 XBig12= 1.01D-07 2.72D-05. 60 vectors produced by pass 6 Test12= 7.27D-14 1.00D-09 XBig12= 1.51D-10 7.74D-07. 3 vectors produced by pass 7 Test12= 7.27D-14 1.00D-09 XBig12= 1.76D-13 2.99D-08. 1 vectors produced by pass 8 Test12= 7.27D-14 1.00D-09 XBig12= 2.41D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 904 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.815 15.119 321.041 -9.975 -18.256 235.396 464.820 21.924 492.035 -21.825 -43.892 382.059 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118191.400S 2024-09-21T12:36:17.000 -101.57993 -101.57793 -24.70645 -19.20113 -19.18681 -19.14030 -14.33545 -10.33297 -10.30225 -10.30034 -10.28166 -10.26900 -10.25437 -10.23056 -10.23008 -10.21982 -10.21955 -10.21914 -10.21552 -10.20584 -10.20552 -10.20453 -10.19583 -10.19499 -10.19470 -10.19285 -10.19033 -10.18975 -10.18376 -9.49432 -9.49223 -7.25921 -7.25722 -7.24898 -7.24867 -7.24680 -7.24659 -1.24716 -1.13997 -1.10749 -1.05522 -0.93475 -0.93387 -0.91348 -0.89868 -0.87686 -0.85079 -0.83057 -0.79247 -0.78907 -0.77266 -0.77137 -0.75851 -0.74513 -0.71995 -0.68645 -0.67244 -0.64527 -0.63406 -0.62245 -0.61340 -0.58866 -0.58009 -0.57649 -0.56558 -0.55068 -0.53692 -0.53182 -0.52041 -0.51114 -0.50860 -0.50065 -0.50031 -0.48675 -0.48437 -0.47548 -0.46790 -0.46534 -0.46063 -0.45609 -0.44703 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0.67378 0.67930 0.68159 0.68397 0.68927 0.69344 0.69508 0.69771 0.70059 0.70382 0.70899 0.71184 0.72082 0.72207 0.72376 0.73141 0.73316 0.73654 0.74260 0.74580 0.75169 0.75174 0.76227 0.76512 0.76819 0.76975 0.77581 0.78009 0.78640 0.78832 0.79378 0.79708 0.80266 0.80352 0.80880 0.82257 0.82657 0.83245 0.83391 0.83622 0.84273 0.84813 0.85049 0.85525 0.86075 0.87048 0.87858 0.88060 0.88275 0.89005 0.89684 0.90169 0.91427 0.91846 0.92727 0.92803 0.93163 0.93619 0.94019 0.94543 0.94734 0.95241 0.95445 0.95936 0.96626 0.97393 0.98506 0.98763 0.99231 0.99422 1.00272 1.01474 1.01712 1.02396 1.02688 1.03609 1.03743 1.04392 1.04955 1.05652 1.06061 1.06777 1.07568 1.08417 1.08909 1.09803 1.10381 1.10808 1.11821 1.12386 1.12827 1.14747 1.15211 1.15927 1.18624 1.18822 1.19873 1.20612 1.21234 1.22213 1.24150 1.24550 1.25933 1.26959 1.27237 1.29004 1.29850 1.31202 1.32198 1.33218 1.34518 1.35059 1.36202 1.37286 1.37864 1.39308 1.41178 1.41644 1.43298 1.43686 1.43977 1.44796 1.45140 1.46262 1.46395 1.46666 1.47684 1.48670 1.49212 1.49558 1.50216 1.50739 1.51295 1.51750 1.52116 1.53767 1.53985 1.55025 1.55913 1.56037 1.56433 1.56806 1.57043 1.57761 1.58049 1.59210 1.59876 1.60641 1.61639 1.62029 1.62638 1.63391 1.63905 1.64441 1.65143 1.65404 1.65663 1.67176 1.67865 1.68183 1.68420 1.69865 1.70311 1.70721 1.71706 1.72751 1.73031 1.73812 1.74043 1.74555 1.74913 1.76241 1.76629 1.78364 1.78516 1.79448 1.80562 1.81222 1.82062 1.82912 1.84106 1.84921 1.85869 1.86292 1.87894 1.88549 1.88658 1.90147 1.90620 1.91314 1.91422 1.92585 1.93711 1.94342 1.95418 1.96099 1.96228 1.96941 1.97370 1.97950 1.98704 1.99775 2.00268 2.00888 2.01532 2.01811 2.03051 2.03880 2.04872 2.06190 2.06714 2.07581 2.08042 2.08484 2.08813 2.10079 2.10882 2.11745 2.12342 2.13948 2.14169 2.16340 2.17339 2.17880 2.19013 2.20409 2.21348 2.22366 2.23920 2.24322 2.26002 2.27097 2.28335 2.29474 2.30813 2.31661 2.32176 2.32976 2.33325 2.33939 2.36447 2.38256 2.39493 2.39823 2.41805 2.42527 2.42766 2.45025 2.46264 2.47319 2.47928 2.49424 2.50756 2.51203 2.52745 2.54269 2.54730 2.55046 2.56133 2.58553 2.59462 2.61000 2.61398 2.61650 2.63291 2.64159 2.64656 2.65327 2.66822 2.67701 2.68352 2.69764 2.70520 2.71270 2.71703 2.72103 2.72875 2.73589 2.74164 2.74343 2.75236 2.75676 2.76115 2.77416 2.78393 2.78497 2.79618 2.80518 2.80895 2.81287 2.83094 2.83562 2.84128 2.85800 2.86304 2.86850 2.87365 2.87951 2.88347 2.90664 2.91600 2.92607 2.92829 2.93978 2.94851 2.95501 2.95830 2.97051 2.98572 3.00581 3.00934 3.03729 3.04299 3.05971 3.07550 3.08097 3.08314 3.09834 3.10648 3.11467 3.12825 3.14182 3.14977 3.15963 3.16164 3.17438 3.18160 3.18819 3.20165 3.21994 3.26364 3.28175 3.29825 3.31317 3.33609 3.35450 3.35980 3.37339 3.38644 3.40524 3.43908 3.44295 3.51806 3.52454 3.54307 3.55549 3.61026 3.62388 3.63066 3.64220 3.67625 3.69067 3.71365 3.75915 3.76655 3.77805 3.78343 3.80808 3.82317 3.83360 3.87650 3.88693 3.94350 3.97764 3.97802 3.98548 4.01996 4.02199 4.04525 4.07723 4.10835 4.12545 4.14342 4.15115 4.16627 4.17614 4.21636 4.25290 4.29124 4.32041 4.51820 4.53799 4.60793 4.83063 4.84234 4.87344 5.09725 5.13553 5.14865 5.29130 5.38115 5.44192 5.64237 5.87810 5.90461 6.33570 6.46431 6.75935 9.74448 9.78117 23.48517 23.55316 23.60445 23.75391 23.77645 23.85606 23.86397 23.90635 23.92921 23.93473 23.94596 23.97626 23.97994 23.98719 24.02959 24.06436 24.07351 24.08638 24.15835 24.16224 24.18418 24.34109 25.79114 25.85488 25.91175 26.04771 26.43231 26.52440 35.87056 49.90938 49.97923 50.01243 66.80041 215.73438 215.77412 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 0.396719 0.564249 -0.151091 0.213635 -0.194861 0.055661 -0.234083 0.217159 0.378619 0.007644 -0.412050 -0.636582 -0.688747 -0.690534 -0.685338 -0.103421 1.415203 -0.331163 0.926437 -0.429400 -1.388746 0.008124 -0.456178 -0.788695 0.040052 0.706903 -0.131556 -0.158195 -0.220946 0.188460 0.169143 0.162332 0.158587 0.129898 0.157788 0.155746 0.145853 0.146685 0.219893 0.177885 0.151504 0.144921 0.133188 0.130131 0.134455 0.134919 0.129792 -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 0.396719 0.564249 -0.151091 0.213635 -0.194861 0.055661 -0.234083 0.217159 0.567079 0.176788 0.038767 -0.177195 -0.542063 -0.690534 -0.685338 0.116472 1.415203 -0.331163 1.104322 -0.277896 -1.388746 0.153045 -0.456178 -0.788695 0.173240 0.837034 0.002898 -0.023275 -0.091154 -0.00000 -3.32312991e-01 -9.34108225e-01 -1.03766316e+00 3.41814829e+02 1.51190189e+01 3.21041369e+02 -9.97532963e+00 -1.82558889e+01 2.35396222e+02 -2.0132 -1.6140 -0.0012 -0.0007 0.0011 2.7344 8.0253 14.3790 15.0961 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 8.0130 14.3771 15.0833 18.1010 28.4999 39.5661 51.6866 62.2730 71.9556 85.6153 96.3125 111.7310 130.7016 148.1459 162.1063 185.9379 194.8401 209.5321 224.4276 230.0126 242.3354 249.4551 266.2121 287.2391 300.6885 329.1048 339.0033 357.5560 376.3915 388.4448 400.0952 422.8093 423.5934 443.0991 466.8568 469.7234 478.9331 482.6113 486.7785 532.2773 572.3027 575.1572 607.0571 630.6244 647.9276 650.9345 660.5319 665.1953 704.6189 735.1559 745.0378 759.2766 763.0257 803.8867 814.9096 830.4374 834.9857 841.3658 852.8255 863.6363 883.8850 907.4628 925.8551 935.3043 949.3783 955.0265 962.1530 980.2231 983.3113 990.3556 1002.7770 1009.0930 1018.1129 1032.6148 1044.2971 1052.3261 1081.2006 1099.0108 1113.8784 1140.2764 1147.1046 1160.3994 1168.9540 1179.2953 1188.2928 1191.1430 1224.3657 1240.6338 1252.6649 1287.0664 1308.6535 1310.5526 1315.2934 1317.2566 1324.4579 1339.1018 1347.2211 1361.3675 1389.4210 1420.2347 1433.5372 1459.6490 1460.3362 1484.6883 1490.1305 1495.4824 1514.7325 1516.5472 1520.5422 1545.7993 1629.8174 1630.5463 1639.1656 1646.8508 1674.7199 1770.6913 2364.2038 3020.5966 3026.8474 3073.7066 3074.9271 3084.8066 3106.6182 3135.7800 3167.8271 3167.9293 3174.0092 3177.3522 3183.0116 3186.6815 3189.2139 3198.0274 3201.2040 3202.9998 3207.1845 9.4382 5.0730 7.6913 7.0062 7.8664 6.4213 5.8924 5.9621 5.6205 6.9079 11.8688 7.3247 7.1616 4.1480 4.3836 2.5995 5.3555 2.2806 3.7072 2.4992 4.6466 3.8456 2.5488 3.8524 5.0826 5.5515 8.2728 3.9968 6.8995 6.5558 2.9598 3.3308 4.3479 6.8861 3.6467 3.6121 4.8155 4.4600 4.7825 3.4021 6.0337 5.4905 7.5645 6.5390 6.4922 6.0556 4.6042 4.3917 1.9708 4.2143 6.2999 4.5673 2.3292 4.4505 3.6574 3.5066 1.9118 1.2697 4.6171 2.3842 2.4961 1.5603 1.5648 4.5584 3.5789 2.7841 1.6019 1.6296 1.4004 1.6370 1.2949 1.7506 6.1001 1.9396 2.0604 2.7974 1.7225 1.5020 1.5965 1.8788 2.1134 2.0648 1.6725 3.5234 1.1644 1.2038 2.4963 2.9750 2.0777 2.0940 1.3313 3.2888 1.8726 1.9932 2.5584 1.3587 1.9519 3.0458 1.4735 1.3043 1.2521 3.0100 2.1080 2.2073 1.0547 1.0514 1.1276 1.1655 1.8581 3.1252 5.8267 6.2835 6.4287 6.7435 7.4513 11.6725 12.6732 1.0392 1.0370 1.0831 1.1010 1.1017 1.1003 1.0975 1.0894 1.0862 1.0884 1.0894 1.0873 1.0893 1.0930 1.0946 1.0961 1.0948 1.0914 0.0004 0.0006 0.0010 0.0014 0.0038 0.0059 0.0093 0.0136 0.0171 0.0298 0.0649 0.0539 0.0721 0.0536 0.0679 0.0530 0.1198 0.0590 0.1100 0.0779 0.1608 0.1410 0.1064 0.1873 0.2708 0.3543 0.5602 0.3011 0.5759 0.5828 0.2792 0.3508 0.4597 0.7966 0.4683 0.4696 0.6508 0.6120 0.6677 0.5679 1.1644 1.0701 1.6424 1.5322 1.6058 1.5118 1.1836 1.1449 0.5765 1.3420 2.0603 1.5513 0.7990 1.6945 1.4310 1.4248 0.7853 0.5296 1.9785 1.0477 1.1490 0.7571 0.7903 2.3495 1.9005 1.4961 0.8737 0.9225 0.7978 0.9460 0.7672 1.0503 3.7255 1.2186 1.3239 1.8252 1.1863 1.0689 1.1670 1.4393 1.6385 1.6381 1.3465 2.8871 0.9687 1.0063 2.2048 2.6979 1.9209 2.0437 1.3433 3.3281 1.9087 2.0377 2.6442 1.4355 2.0873 3.3259 1.6759 1.5501 1.5160 3.7785 2.6487 2.8667 1.3799 1.3854 1.5243 1.5794 2.5311 4.3998 9.1191 9.8428 10.1770 10.7756 12.3130 21.5625 41.7357 5.5864 5.5978 6.0289 6.1337 6.1768 6.2564 6.3582 6.4411 6.4224 6.4602 6.4799 6.4902 6.5174 6.5498 6.5956 6.6182 6.6179 6.6142 0.4026 0.1946 0.2467 0.2720 0.1402 0.2783 0.2140 1.0716 1.1384 2.5111 3.3761 2.2154 0.4493 0.8744 1.9737 0.5159 0.7683 0.6741 1.9125 4.1715 2.9925 1.7708 0.8822 5.5260 1.2692 0.4591 1.2415 3.9217 9.5177 2.8177 0.7529 1.6780 5.0645 6.4902 8.1279 4.9235 10.2570 1.8238 14.3900 5.2769 5.0500 6.3111 2.2678 0.3908 20.2259 3.4476 16.4208 2.5384 41.9687 1.9113 1.0217 11.1258 16.8527 17.5494 52.9629 31.1906 37.3610 1.8490 4.2579 94.9199 116.8711 20.5749 13.0956 1.3101 31.9278 40.5110 15.0005 27.9422 3.8181 15.3987 0.7348 34.6343 0.9536 8.4251 10.5560 44.5947 16.0784 9.7175 33.8331 213.6928 56.6682 107.2801 9.7201 229.8585 9.7961 18.3037 52.6458 195.6914 58.4637 67.5404 18.1378 214.7923 1.6426 77.7020 1.2023 6.9895 1.2084 20.3705 99.7770 19.2246 5.6112 73.9256 56.8289 2.8928 3.1497 12.2462 25.7534 22.0615 60.3698 200.6012 79.0226 15.7395 19.4750 7.3019 22.3747 182.4220 2.2360 24.7986 32.0237 8.9159 14.2233 26.4673 21.9264 4.3287 0.4276 0.3176 1.2299 9.4242 4.2309 0.7838 17.7405 6.9331 0.7126 0.5709 2.9718 -0.04 0.21 0.23 -0.01 0.10 -0.01 0.08 0.08 0.12 -0.04 -0.07 -0.06 -0.02 -0.07 -0.06 0.06 0.04 0.06 -0.16 -0.04 -0.01 -0.02 -0.13 -0.06 -0.03 -0.07 -0.06 -0.00 -0.09 -0.10 0.01 -0.17 -0.08 -0.04 -0.16 -0.01 -0.02 -0.04 -0.08 -0.02 -0.07 -0.07 -0.02 0.08 0.03 -0.07 -0.04 -0.02 -0.03 -0.01 0.02 -0.12 -0.04 -0.01 -0.01 -0.00 0.02 -0.02 0.01 0.05 0.03 0.03 0.05 0.01 0.04 0.09 0.04 0.05 0.09 0.07 0.01 -0.02 0.06 -0.04 -0.05 0.08 0.03 -0.05 0.08 -0.07 -0.13 0.10 -0.01 -0.12 0.09 -0.06 -0.17 -0.05 -0.04 -0.03 0.01 -0.09 -0.13 0.02 -0.22 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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:-4.928,2.1681,1.1649;-5.6213,3.8835,-1.1058;4.5311,-3.7015,-.7893;1.1811,1.5726,-.6499;-.1126,.5942,.9292;2.7897,-3.432,1.2135;3.9465,3.3992,-.2794;-1.9819,.1195,-1.5712;-2.5263,1.2153,-.6811;-1.0754,1.2849,-1.1611;-2.3747,.0648,-3.0363;-1.7824,-1.2503,-.9505;-3.4927,2.222,-1.1506;-.0003,1.1005,-.1627;-4.5303,2.685,-.4536;2.3465,1.3855,.2057;2.9918,.0387,-.0509;3.2338,2.5181,-.0737;2.5876,-1.0471,.7311;3.9177,-.1393,-1.0786;3.0978,-2.3194,.484;4.4409,-1.4066,-1.3235;4.0277,-2.4758,-.5497;1.6085,-3.4621,1.9477;1.7005,-3.7197,3.31;.374,-3.3095,1.3217;.5302,-3.8231,4.0612;-.7872,-3.4062,2.083;-.7136,-3.6633,3.4524;-2.614,.9349,.3618;-.8366,1.9904,-1.9471;-1.6333,-.5077,-3.6007;-3.3428,-.4327,-3.1485;-2.4488,1.0521,-3.4948;-1.5035,-1.1904,.1003;-2.7092,-1.8259,-1.0323;-.9994,-1.7982,-1.4847;-3.3648,2.6314,-2.1458;2.0209,1.4515,1.2465;1.8566,-.9085,1.5163;4.2399,.7014,-1.6806;5.166,-1.5807,-2.1085;2.6785,-3.8386,3.7597;.3323,-3.112,.2581;.5939,-4.0248,5.1242;-1.7514,-3.2851,1.6032;-1.6207,-3.7392,4.0402; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyfluthrin CONF29 gas 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 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3.600693 3.157789 6.567792 6.897199 0.000000 3.175452 4.108380 8.602038 3.724754 2.967269 7.310772 6.843127 1.513167 0.000000 4.586175 5.236541 7.512386 2.331533 2.402788 6.544235 5.519735 1.532344 1.529852 0.000000 5.347274 5.371188 8.180835 4.540107 4.595977 7.547249 7.660086 1.517868 2.625623 2.587131 0.000000 5.104436 6.412325 6.774590 4.103801 3.118240 5.508787 7.408649 1.517023 2.589453 2.640311 2.536014 0.000000 2.724869 2.700742 9.979974 4.745179 4.289520 8.776387 7.581977 2.622945 1.472295 2.592558 3.075511 3.875789 0.000000 5.213895 6.342740 6.632205 1.362334 1.208845 5.497444 4.568923 2.621609 2.581199 1.478700 3.868855 3.053264 3.798703 0.000000 1.744940 1.747047 11.091023 5.822081 5.079318 9.684008 8.508659 3.784924 2.495542 3.794389 4.264091 4.825423 1.333062 4.807934 0.000000 7.379083 8.452545 5.625023 1.457718 2.682715 4.941752 2.617278 4.847146 4.955745 3.686108 5.877457 5.033040 6.052654 2.392564 7.029473 0.000000 8.290734 9.491115 4.111472 2.447448 3.302556 3.699412 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7.153555 10.622093 6.860237 4.931799 9.051860 8.898879 2.498429 4.957849 0.000000 6.326193 8.585164 6.735571 6.105186 4.264863 4.560167 8.982772 4.660623 5.106120 5.383622 5.756430 3.265403 6.398741 5.041680 6.898938 6.368732 6.023471 7.832107 4.959436 7.016193 5.069528 7.102064 6.219932 3.382124 3.875285 2.144159 3.396527 1.083757 2.153923 4.482657 6.424372 5.899927 5.766123 6.729616 2.589997 3.161126 3.508784 7.187759 6.065724 4.321291 7.910241 8.033225 4.957907 2.486200 4.294721 0.000000 7.355408 10.029590 7.821109 7.619794 5.543511 5.247433 10.030357 6.819626 6.903438 7.252020 8.069472 5.579177 8.123081 6.611540 8.362435 7.530233 7.230808 8.924315 5.992188 8.356697 6.076691 8.423336 7.386892 3.857817 3.400543 3.399060 2.152558 2.153081 1.083543 6.030305 8.324063 8.296140 8.097910 8.967607 4.693879 5.529520 5.888738 9.049472 6.928839 5.145292 9.316258 9.408731 4.309445 4.302484 2.482102 2.482326 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1138,-1.638,1.1142;-6.9783,.3248,-.004;5.5763,.6902,-1.7225;-.0565,2.2369,.4996;-.3343,.0563,1.0406;4.3089,-1.1493,-.2642;1.2612,4.7097,2.308;-1.991,.0892,-1.6475;-2.9042,.0285,-.4425;-1.8269,1.1121,-.5185;-2.509,.6312,-2.9673;-.9765,-1.0266,-1.8122;-4.3239,.4151,-.4938;-.6898,1.0331,.4234;-5.3224,-.2175,.1225;1.1341,2.2815,1.3395;2.3662,1.8925,.5476;1.1943,3.644,1.8763;2.754,.5495,.5468;3.0649,2.828,-.2151;3.8356,.1312,-.2247;4.1548,2.4186,-.9796;4.5248,1.086,-.9803;3.4702,-2.199,.096;3.8979,-3.0501,1.1078;2.2774,-2.4267,-.5853;3.1112,-4.1507,1.4458;1.496,-3.5237,-.2336;1.9094,-4.388,.7806;-2.6606,-.7619,.2573;-2.1414,2.1215,-.7528;-1.6726,.962,-3.5893;-3.0458,-.1517,-3.5114;-3.1847,1.4789,-2.844;-.6187,-1.4034,-.8553;-1.4317,-1.8544,-2.364;-.1149,-.6737,-2.3881;-4.5983,1.2852,-1.0784;.9914,1.589,2.1724;2.1993,-.1762,1.1263;2.7727,3.8709,-.2097;4.7241,3.118,-1.5787;4.8347,-2.8435,1.6103;1.9702,-1.7485,-1.3712;3.4386,-4.8196,2.2333;.5647,-3.7052,-.7572;1.2982,-5.2414,1.0495; 0.1974141 0.0763596 0.0633194 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= 1.01D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.55D-07 NBFU= 761 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 766 766 766 766 766 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20759150028 -2150.20759150033 -0.000000000053 -2150.20759150 2 2.143075996647e+03 -1.093161938834e+04 3.700113810869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.76819 0.76975 0.77581 0.78009 0.78640 0.78832 0.79378 0.79708 0.80266 0.80352 0.80880 0.82257 0.82657 0.83245 0.83391 0.83622 0.84273 0.84813 0.85049 0.85525 0.86075 0.87048 0.87858 0.88060 0.88275 0.89005 0.89684 0.90169 0.91427 0.91846 0.92727 0.92803 0.93163 0.93619 0.94019 0.94543 0.94734 0.95241 0.95445 0.95936 0.96626 0.97393 0.98506 0.98763 0.99231 0.99422 1.00272 1.01474 1.01712 1.02396 1.02688 1.03609 1.03743 1.04392 1.04955 1.05652 1.06061 1.06777 1.07568 1.08417 1.08909 1.09803 1.10381 1.10808 1.11821 1.12386 1.12827 1.14747 1.15211 1.15927 1.18624 1.18822 1.19873 1.20612 1.21234 1.22213 1.24150 1.24550 1.25933 1.26959 1.27237 1.29004 1.29850 1.31202 1.32198 1.33218 1.34518 1.35059 1.36202 1.37286 1.37864 1.39308 1.41178 1.41644 1.43298 1.43686 1.43977 1.44796 1.45140 1.46262 1.46395 1.46666 1.47684 1.48670 1.49212 1.49558 1.50216 1.50739 1.51295 1.51750 1.52116 1.53767 1.53985 1.55025 1.55913 1.56037 1.56433 1.56806 1.57043 1.57761 1.58049 1.59210 1.59876 1.60641 1.61639 1.62029 1.62638 1.63391 1.63905 1.64441 1.65143 1.65404 1.65663 1.67176 1.67865 1.68183 1.68420 1.69865 1.70311 1.70721 1.71706 1.72751 1.73031 1.73812 1.74043 1.74555 1.74913 1.76241 1.76629 1.78364 1.78516 1.79448 1.80562 1.81222 1.82062 1.82912 1.84106 1.84921 1.85869 1.86292 1.87894 1.88549 1.88658 1.90147 1.90620 1.91314 1.91422 1.92585 1.93711 1.94342 1.95418 1.96099 1.96228 1.96941 1.97370 1.97950 1.98704 1.99775 2.00268 2.00888 2.01532 2.01811 2.03051 2.03880 2.04872 2.06190 2.06714 2.07581 2.08042 2.08484 2.08813 2.10079 2.10882 2.11745 2.12342 2.13948 2.14169 2.16340 2.17339 2.17880 2.19013 2.20409 2.21348 2.22366 2.23920 2.24322 2.26002 2.27097 2.28335 2.29474 2.30813 2.31661 2.32176 2.32976 2.33325 2.33939 2.36447 2.38256 2.39493 2.39823 2.41805 2.42527 2.42766 2.45025 2.46264 2.47319 2.47928 2.49424 2.50756 2.51203 2.52745 2.54269 2.54730 2.55046 2.56133 2.58553 2.59462 2.61000 2.61398 2.61650 2.63291 2.64159 2.64656 2.65327 2.66822 2.67701 2.68352 2.69764 2.70520 2.71270 2.71703 2.72103 2.72875 2.73589 2.74164 2.74343 2.75236 2.75676 2.76115 2.77416 2.78393 2.78497 2.79618 2.80518 2.80895 2.81287 2.83094 2.83562 2.84128 2.85800 2.86304 2.86850 2.87365 2.87951 2.88347 2.90664 2.91600 2.92607 2.92829 2.93978 2.94851 2.95501 2.95830 2.97051 2.98572 3.00581 3.00934 3.03729 3.04299 3.05971 3.07550 3.08097 3.08314 3.09834 3.10648 3.11467 3.12825 3.14182 3.14977 3.15963 3.16164 3.17438 3.18160 3.18819 3.20165 3.21994 3.26364 3.28175 3.29825 3.31317 3.33609 3.35450 3.35980 3.37339 3.38644 3.40524 3.43908 3.44295 3.51806 3.52454 3.54307 3.55549 3.61026 3.62388 3.63066 3.64220 3.67625 3.69067 3.71365 3.75915 3.76655 3.77805 3.78343 3.80808 3.82317 3.83360 3.87650 3.88693 3.94350 3.97764 3.97802 3.98548 4.01996 4.02199 4.04525 4.07723 4.10835 4.12545 4.14342 4.15115 4.16627 4.17614 4.21636 4.25290 4.29124 4.32041 4.51820 4.53799 4.60793 4.83063 4.84234 4.87344 5.09725 5.13553 5.14865 5.29130 5.38115 5.44192 5.64237 5.87810 5.90461 6.33570 6.46431 6.75935 9.74448 9.78117 23.48517 23.55316 23.60445 23.75391 23.77645 23.85606 23.86397 23.90635 23.92921 23.93473 23.94596 23.97626 23.97994 23.98719 24.02959 24.06436 24.07351 24.08638 24.15835 24.16224 24.18418 24.34109 25.79114 25.85488 25.91175 26.04771 26.43231 26.52440 35.87056 49.90938 49.97923 50.01243 66.80041 215.73438 215.77412 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 0.396719 0.564249 -0.151091 0.213635 -0.194861 0.055661 -0.234083 0.217159 0.378619 0.007644 -0.412050 -0.636582 -0.688747 -0.690534 -0.685338 -0.103421 1.415203 -0.331163 0.926437 -0.429400 -1.388746 0.008124 -0.456178 -0.788695 0.040052 0.706903 -0.131556 -0.158195 -0.220946 0.188460 0.169143 0.162332 0.158587 0.129898 0.157788 0.155746 0.145853 0.146685 0.219893 0.177885 0.151504 0.144921 0.133188 0.130131 0.134455 0.134919 0.129792 -0.00000 -0.8447 -2.3743 -2.6375 3.6479 -201.5941 -192.4890 -182.8329 -4.3556 11.3120 -16.9576 -9.2888 -0.1837 9.4725 -4.3556 11.3120 -16.9576 -6.1609 -146.1606 -19.4866 -9.1503 38.9732 14.6823 -13.4547 -31.5882 -51.2861 -38.0734 -15316.3375 -5876.4773 -1803.6734 -42.4499 205.7250 -57.4300 -549.9837 -73.1468 -108.1861 -3206.8330 -2709.8100 -1313.6238 -184.6021 -66.1638 -48.4248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Cyfluthrin CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2075915 RMSD=5.496e-10 Dipole=-0.9787113,-0.9670849,-0.4081737 Quadrupole=-7.2188261,-11.3449816,18.5638078,0.5777982,3.1605439,-3.9726656 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -4.9280354964 2.1680846116 1.1648933798 0 -5.6213131979 3.8835441108 -1.1058147583 0 4.5311363675 -3.7015435651 -0.7892952761 0 1.1811123721 1.5725546303 -0.6498721309 0 -0.1126492101 0.5941974557 0.9292208224 0 2.7897020756 -3.432018045 1.2135328253 0 3.9465158201 3.3991510011 -0.2793635165 0 -1.9818952101 0.1194523556 -1.571212514 0 -2.5263383406 1.2153042458 -0.6810638883 0 -1.0754168548 1.284864601 -1.1611019909 0 -2.3747446024 0.0648387662 -3.0363442227 0 -1.7823821967 -1.250302917 -0.9504688115 0 -3.4926683929 2.221957711 -1.1506474594 0 -0.0003258119 1.1004784068 -0.1627360713 0 -4.5303294981 2.6849981648 -0.4535768126 0 2.3464613362 1.3855145683 0.2056506928 0 2.991799257 0.0387059659 -0.0509356613 0 3.2338481797 2.5180648276 -0.0736642835 0 2.58756629 -1.0471132536 0.7311299507 0 3.9176665894 -0.139303085 -1.0786171916 0 3.0977876126 -2.3193726623 0.4839810908 0 4.4409009761 -1.4066241998 -1.3235145648 0 4.0276675265 -2.4758468512 -0.5496535039 0 1.6084750152 -3.4620844503 1.9476510477 0 1.7005128609 -3.719700115 3.3100406551 0 0.3740474967 -3.3094948056 1.3216939461 0 0.5301548041 -3.8230819504 4.0611656292 0 -0.7872366524 -3.4062488369 2.0830491821 0 -0.7135877621 -3.6632946702 3.4523610689 0 -2.6139767539 0.9349490152 0.3618305884 0 -0.8366451234 1.9903784025 -1.9470850372 0 -1.6333201109 -0.5077129465 -3.6007273088 0 -3.3427862248 -0.4326760693 -3.1485286943 0 -2.4487872783 1.0521058281 -3.4947868858 0 -1.5034881408 -1.1904069243 0.1003195593 0 -2.7091953816 -1.8259346716 -1.0323193299 0 -0.9994116611 -1.79820276 -1.4846697374 0 -3.3647755138 2.6314486846 -2.1457662973 0 2.0208520549 1.4515060578 1.246491787 0 1.8565829516 -0.9085015513 1.516308697 0 4.2398883835 0.7014186632 -1.6806204849 0 5.1660064431 -1.5806750045 -2.1084969948 0 2.6784950293 -3.8386033656 3.759718237 0 0.3323143291 -3.1120418299 0.258113188 0 0.593864079 -4.0248066597 5.1241917349 0 -1.7514090606 -3.2851377055 1.6032239556 0 -1.6206666488 -3.7392133207 4.0401612521 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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:-4.928,2.1681,1.1649;-5.6213,3.8835,-1.1058;4.5311,-3.7015,-.7893;1.1811,1.5726,-.6499;-.1126,.5942,.9292;2.7897,-3.432,1.2135;3.9465,3.3992,-.2794;-1.9819,.1195,-1.5712;-2.5263,1.2153,-.6811;-1.0754,1.2849,-1.1611;-2.3747,.0648,-3.0363;-1.7824,-1.2503,-.9505;-3.4927,2.222,-1.1506;-.0003,1.1005,-.1627;-4.5303,2.685,-.4536;2.3465,1.3855,.2057;2.9918,.0387,-.0509;3.2338,2.5181,-.0737;2.5876,-1.0471,.7311;3.9177,-.1393,-1.0786;3.0978,-2.3194,.484;4.4409,-1.4066,-1.3235;4.0277,-2.4758,-.5497;1.6085,-3.4621,1.9477;1.7005,-3.7197,3.31;.374,-3.3095,1.3217;.5302,-3.8231,4.0612;-.7872,-3.4062,2.083;-.7136,-3.6633,3.4524;-2.614,.9349,.3618;-.8366,1.9904,-1.9471;-1.6333,-.5077,-3.6007;-3.3428,-.4327,-3.1485;-2.4488,1.0521,-3.4948;-1.5035,-1.1904,.1003;-2.7092,-1.8259,-1.0323;-.9994,-1.7982,-1.4847;-3.3648,2.6314,-2.1458;2.0209,1.4515,1.2465;1.8566,-.9085,1.5163;4.2399,.7014,-1.6806;5.166,-1.5807,-2.1085;2.6785,-3.8386,3.7597;.3323,-3.112,.2581;.5939,-4.0248,5.1242;-1.7514,-3.2851,1.6032;-1.6207,-3.7392,4.0402; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF29 gas 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 2938.2763491476 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 -0.0543598201 0.000000 2.929087 0.000000 11.302536 12.676986 0.000000 6.400759 7.198719 6.249657 0.000000 5.071549 6.731014 6.555260 2.263744 0.000000 9.535564 11.386044 2.667688 5.577238 4.971407 0.000000 9.075189 9.615665 7.142946 3.334844 5.079888 7.087442 0.000000 4.512528 5.256457 7.591507 3.600693 3.157789 6.567792 6.897199 0.000000 3.175452 4.108380 8.602038 3.724754 2.967269 7.310772 6.843127 1.513167 0.000000 4.586175 5.236541 7.512386 2.331533 2.402788 6.544235 5.519735 1.532344 1.529852 0.000000 5.347274 5.371188 8.180835 4.540107 4.595977 7.547249 7.660086 1.517868 2.625623 2.587131 0.000000 5.104436 6.412325 6.774590 4.103801 3.118240 5.508787 7.408649 1.517023 2.589453 2.640311 2.536014 0.000000 2.724869 2.700742 9.979974 4.745179 4.289520 8.776387 7.581977 2.622945 1.472295 2.592558 3.075511 3.875789 0.000000 5.213895 6.342740 6.632205 1.362334 1.208845 5.497444 4.568923 2.621609 2.581199 1.478700 3.868855 3.053264 3.798703 0.000000 1.744940 1.747047 11.091023 5.822081 5.079318 9.684008 8.508659 3.784924 2.495542 3.794389 4.264091 4.825423 1.333062 4.807934 0.000000 7.379083 8.452545 5.625023 1.457718 2.682715 4.941752 2.617278 4.847146 4.955745 3.686108 5.877457 5.033040 6.052654 2.392564 7.029473 0.000000 8.290734 9.491115 4.111472 2.447448 3.302556 3.699412 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0.000000 10.232809 11.569529 1.346567 4.949997 5.362319 2.357042 5.881772 6.625255 7.523088 6.368539 7.323223 5.951411 8.887408 5.400420 9.994142 4.278674 2.764908 5.078963 2.399078 2.398195 1.399129 1.383062 0.000000 8.662418 10.749500 4.011255 5.681316 4.522487 1.391090 7.583046 6.172566 6.773831 6.277033 7.290092 4.978854 8.241933 5.278158 9.013182 5.203692 4.261862 6.518415 2.875870 5.052875 2.380372 4.790415 3.614096 0.000000 9.121695 11.441951 4.981698 6.630132 5.250293 2.380008 8.282898 7.219824 7.625579 7.262408 8.438428 6.031618 9.064776 6.179575 9.695792 6.009801 5.204728 7.260185 3.818424 6.082379 3.449624 5.859171 4.675474 1.389583 0.000000 7.624995 9.673518 4.678821 5.326616 3.953444 2.421177 7.767358 5.067253 5.735598 5.419720 6.159097 3.748758 7.187554 4.668142 7.945970 5.213356 4.466227 6.639724 3.219752 5.326241 3.016764 5.211271 4.188777 1.392450 2.425139 0.000000 8.606643 11.132400 6.288847 7.192393 5.452947 3.656159 9.092434 7.319676 7.564141 7.479375 8.598198 6.089622 8.938043 6.508779 9.399282 6.730040 6.154874 8.038465 4.798758 7.173760 4.652970 7.080112 5.941994 2.400008 1.394494 2.791567 0.000000 7.004457 9.310114 6.051665 6.010968 4.217814 3.681197 8.619911 5.216455 5.658935 5.710876 6.385673 3.852356 7.032273 5.096408 7.586073 6.025420 5.541003 7.477836 4.333878 6.542567 4.339554 6.552602 5.565975 2.400184 2.791533 1.391978 2.412927 0.000000 7.549772 10.090466 6.745387 6.916092 4.985339 4.163998 9.247728 6.415144 6.646201 6.774898 7.665619 5.133202 7.971648 6.022558 8.374049 6.737619 6.301412 8.137832 5.014691 7.375418 5.014378 7.380400 6.317092 2.774277 2.418950 2.418236 1.393941 1.395174 0.000000 2.742335 4.460075 8.595045 3.979043 2.587409 6.999682 7.037292 2.191168 1.083471 2.192928 3.515952 2.681232 2.171654 2.670906 2.720288 4.983307 5.691955 6.073958 5.578620 6.774310 6.574936 7.621985 7.521687 6.299034 6.998037 5.278724 6.797757 5.014536 5.857192 0.000000 5.143488 5.213910 7.908953 2.434889 3.278205 7.248606 5.257810 2.225588 2.249136 1.082835 2.694427 3.519897 2.782517 2.162233 4.044301 3.890025 4.696956 4.511881 5.303246 5.281407 6.321693 6.307215 6.749927 7.132807 8.165754 6.343449 8.471336 6.735578 7.818771 3.099021 0.000000 6.381707 6.435201 7.490342 4.577782 4.903782 7.161828 7.578233 2.152620 3.505810 3.078370 1.093643 2.756362 4.112319 4.131916 5.337661 5.823357 5.855879 6.729401 6.072217 6.108209 6.507713 6.549038 6.725279 7.072627 8.318054 6.009138 8.624204 6.436046 7.781366 4.329530 3.099949 0.000000 5.280396 5.290947 8.845911 5.543455 5.302480 8.101299 8.720604 2.155179 3.077468 3.469982 1.094171 2.816885 3.325819 4.736830 4.288696 6.850100 7.067125 7.836695 7.113253 7.555447 7.631235 8.053883 8.077889 7.724206 8.829072 6.486434 8.858567 6.537765 7.805212 3.837210 3.687194 1.769856 0.000000 5.394877 4.877412 8.867706 4.641183 5.023850 8.349695 7.533092 2.188143 2.819519 2.717795 1.091031 3.495531 2.820147 4.135198 4.030895 6.066202 6.518211 6.793045 6.901446 6.912964 7.613275 7.630700 7.941330 8.152265 9.289376 7.084521 9.472802 7.331435 8.573726 3.861931 2.423786 1.763305 1.767401 0.000000 4.913279 6.645015 6.596508 3.924771 2.409631 4.969461 7.135177 2.176838 2.728411 2.810943 3.489038 1.088818 4.143186 2.752608 4.948468 4.633420 4.662747 6.018753 4.141881 5.646559 4.753262 6.116356 5.715637 4.272876 5.192808 3.083412 5.172522 3.058462 4.239729 2.412200 3.841086 3.765724 3.809487 4.341341 0.000000 5.069831 6.409679 7.483273 5.179816 4.055457 6.153148 8.495114 2.145671 3.066912 3.516090 2.775427 1.094091 4.124714 4.081427 4.898978 6.116015 6.077939 7.423552 5.636666 6.838287 6.021935 7.168298 6.785328 5.495406 6.472091 4.153157 6.358111 3.987084 5.241250 3.094382 4.348274 3.080899 2.611695 3.796666 1.772145 0.000000 6.179458 7.334013 5.890095 4.100436 3.512377 4.930216 7.275125 2.156424 3.472537 3.100932 2.787500 1.094809 4.742319 3.338867 5.799105 4.918140 4.621644 6.208187 4.282559 5.205236 4.575396 5.456767 5.158002 4.620649 5.828464 3.470745 6.098852 3.919113 5.285313 3.672397 3.820166 2.558301 3.181901 3.776972 1.770791 1.768827 0.000000 3.690387 2.782302 10.212357 4.901434 4.917547 9.269742 7.584709 2.924482 2.203133 2.832669 2.891501 4.358979 1.083652 4.194735 2.055453 6.300773 7.177512 6.917246 7.565628 7.864467 8.555170 8.826705 9.125802 8.866816 9.785707 7.829233 9.765114 7.808993 8.831286 3.119271 2.615700 3.869003 3.224109 2.270069 4.807897 4.640885 5.064959 0.000000 6.986214 8.357682 6.082752 2.077501 2.321092 4.943786 3.135241 5.073047 4.944512 3.925705 6.291804 5.156646 6.061252 2.488836 6.879660 1.092578 2.149898 2.086077 2.613400 3.396279 3.995089 4.542079 4.762095 4.980467 5.576937 5.038328 6.161643 5.673004 6.205176 4.746693 4.319098 6.378640 7.185747 6.528164 4.551306 6.189341 5.209783 6.473381 0.000000 7.457877 9.260570 4.502236 3.362178 2.545712 2.707493 5.113524 5.032235 5.343126 4.536078 6.291119 4.409522 6.747364 3.209876 7.588566 2.687064 2.154570 4.020725 1.081691 3.401966 2.144026 3.871876 3.382067 2.601615 3.338363 2.828525 4.090292 3.680994 4.235913 4.971623 5.258524 6.206780 7.001468 6.891391 3.657126 5.308815 4.237233 7.294150 2.381055 0.000000 9.710761 10.377843 4.501707 3.343266 5.076155 5.250187 3.054071 6.249900 6.858937 5.372409 6.782079 6.372604 7.898439 4.521354 9.075073 2.758817 2.157032 2.625762 3.406475 1.083073 3.887811 2.147504 3.379222 6.117471 7.134523 6.328194 8.197642 7.504007 8.362724 7.155530 5.244389 6.296300 7.806272 6.939205 6.303739 7.422774 5.808336 7.859535 3.748965 4.300273 0.000000 11.254242 12.133809 2.577098 5.286759 6.466994 4.484437 5.443487 7.366926 8.308263 6.932838 7.773773 7.051970 9.505269 6.137227 10.721644 4.701425 3.403400 4.967237 3.872534 2.167154 3.397668 1.082714 2.127708 5.713849 6.778320 6.141490 8.036432 7.506190 8.356439 8.541605 6.986437 7.043354 8.648648 8.175477 7.036571 7.952177 6.200714 9.514075 5.508363 4.954121 2.499745 0.000000 10.033580 12.336604 4.913714 7.139137 5.954152 2.580841 8.384936 8.111983 8.506046 8.034690 9.325157 6.984596 9.946122 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7.153555 10.622093 6.860237 4.931799 9.051860 8.898879 2.498429 4.957849 0.000000 6.326193 8.585164 6.735571 6.105186 4.264863 4.560167 8.982772 4.660623 5.106120 5.383622 5.756430 3.265403 6.398741 5.041680 6.898938 6.368732 6.023471 7.832107 4.959436 7.016193 5.069528 7.102064 6.219932 3.382124 3.875285 2.144159 3.396527 1.083757 2.153923 4.482657 6.424372 5.899927 5.766123 6.729616 2.589997 3.161126 3.508784 7.187759 6.065724 4.321291 7.910241 8.033225 4.957907 2.486200 4.294721 0.000000 7.355408 10.029590 7.821109 7.619794 5.543511 5.247433 10.030357 6.819626 6.903438 7.252020 8.069472 5.579177 8.123081 6.611540 8.362435 7.530233 7.230808 8.924315 5.992188 8.356697 6.076691 8.423336 7.386892 3.857817 3.400543 3.399060 2.152558 2.153081 1.083543 6.030305 8.324063 8.296140 8.097910 8.967607 4.693879 5.529520 5.888738 9.049472 6.928839 5.145292 9.316258 9.408731 4.309445 4.302484 2.482102 2.482326 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1138,-1.638,1.1142;-6.9783,.3248,-.004;5.5763,.6902,-1.7225;-.0565,2.2369,.4996;-.3343,.0563,1.0406;4.3089,-1.1493,-.2642;1.2612,4.7097,2.308;-1.991,.0892,-1.6475;-2.9042,.0285,-.4425;-1.8269,1.1121,-.5185;-2.509,.6312,-2.9673;-.9765,-1.0266,-1.8122;-4.3239,.4151,-.4938;-.6898,1.0331,.4234;-5.3224,-.2175,.1225;1.1341,2.2815,1.3395;2.3662,1.8925,.5476;1.1943,3.644,1.8763;2.754,.5495,.5468;3.0649,2.828,-.2151;3.8356,.1312,-.2247;4.1548,2.4186,-.9796;4.5248,1.086,-.9803;3.4702,-2.199,.096;3.8979,-3.0501,1.1078;2.2774,-2.4267,-.5853;3.1112,-4.1507,1.4458;1.496,-3.5237,-.2336;1.9094,-4.388,.7806;-2.6606,-.7619,.2573;-2.1414,2.1215,-.7528;-1.6726,.962,-3.5893;-3.0458,-.1517,-3.5114;-3.1847,1.4789,-2.844;-.6187,-1.4034,-.8553;-1.4317,-1.8544,-2.364;-.1149,-.6737,-2.3881;-4.5983,1.2852,-1.0784;.9914,1.589,2.1724;2.1993,-.1762,1.1263;2.7727,3.8709,-.2097;4.7241,3.118,-1.5787;4.8347,-2.8435,1.6103;1.9702,-1.7485,-1.3712;3.4386,-4.8196,2.2333;.5647,-3.7052,-.7572;1.2982,-5.2414,1.0495; 0.1974141 0.0763596 0.0633194 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= 1.01D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.55D-07 NBFU= 761 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 766 766 766 766 766 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20759150029 -2150.20759150038 -0.000000000092 -2150.20759150 2 2.143075996647e+03 -1.093161938834e+04 3.700113810869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6251 268.07 0.0284 0.000 108 115 0.11054 109 115 0.11517 112 113 0.65529 112 115 -0.13306 -2150.03762066 2 Singlet-A 5.0170 247.13 0.0012 0.000 112 114 0.69032 3 Singlet-A 5.0850 243.82 0.1156 0.000 108 113 -0.10749 109 113 -0.13324 109 115 0.11048 109 117 -0.11640 110 113 -0.10471 112 115 0.49343 112 116 -0.36962 4 Singlet-A 5.1139 242.45 0.0607 0.000 108 115 0.12068 109 117 0.13114 109 118 -0.10169 110 113 0.12559 110 115 -0.13670 112 115 0.43667 112 116 0.44794 5 Singlet-A 5.1917 238.81 0.0149 0.000 111 113 0.69604 6 Singlet-A 5.2329 236.93 0.2123 0.000 111 114 0.61903 111 117 -0.18687 111 118 -0.23352 7 Singlet-A 5.3122 233.40 0.0031 0.000 108 113 0.17983 108 115 0.10066 110 113 0.57377 110 115 -0.16262 112 116 -0.25355 8 Singlet-A 5.4155 228.94 0.0510 0.000 111 114 -0.20330 111 117 -0.29430 111 118 -0.36879 111 119 0.41380 111 120 0.19945 9 Singlet-A 5.4632 226.94 0.0023 0.000 108 113 -0.22332 108 115 -0.14464 109 115 -0.10714 110 115 -0.10488 112 117 0.48699 112 118 -0.34152 10 Singlet-A 5.5377 223.89 0.0708 0.000 108 113 -0.15690 109 113 0.66452 PT50379.600S 2024-09-21T14:24:07.000 -101.57993 -101.57793 -24.70645 -19.20113 -19.18681 -19.14030 -14.33545 -10.33297 -10.30225 -10.30034 -10.28166 -10.26900 -10.25437 -10.23056 -10.23008 -10.21982 -10.21955 -10.21914 -10.21552 -10.20584 -10.20552 -10.20453 -10.19583 -10.19499 -10.19470 -10.19285 -10.19033 -10.18975 -10.18376 -9.49432 -9.49223 -7.25921 -7.25722 -7.24898 -7.24867 -7.24680 -7.24659 -1.24716 -1.13997 -1.10749 -1.05522 -0.93475 -0.93387 -0.91348 -0.89868 -0.87686 -0.85079 -0.83057 -0.79247 -0.78907 -0.77266 -0.77137 -0.75851 -0.74513 -0.71995 -0.68645 -0.67244 -0.64527 -0.63406 -0.62245 -0.61340 -0.58866 -0.58009 -0.57649 -0.56558 -0.55068 -0.53692 -0.53182 -0.52041 -0.51114 -0.50860 -0.50065 -0.50031 -0.48675 -0.48437 -0.47548 -0.46790 -0.46534 -0.46063 -0.45609 -0.44703 -0.44585 -0.43395 -0.42873 -0.42253 -0.41957 -0.41777 -0.41629 -0.41066 -0.40696 -0.39975 -0.39021 -0.38643 -0.38404 -0.37962 -0.37716 -0.37074 -0.36472 -0.36258 -0.35503 -0.35103 -0.34615 -0.34276 -0.33940 -0.32909 -0.31734 -0.30965 -0.28459 -0.27576 -0.27233 -0.25910 -0.24856 -0.05376 -0.04605 -0.04004 -0.03178 -0.02422 -0.02393 -0.02122 -0.01251 -0.00349 -0.00029 0.00306 0.00385 0.00921 0.01120 0.01411 0.01571 0.01844 0.02489 0.02838 0.03069 0.03648 0.03912 0.04042 0.04379 0.04749 0.05342 0.05692 0.05801 0.06185 0.06271 0.07059 0.07203 0.07367 0.07668 0.07986 0.08464 0.08564 0.08845 0.09060 0.09430 0.09706 0.09849 0.10113 0.10223 0.10398 0.10812 0.10974 0.11373 0.11489 0.11693 0.11919 0.12243 0.12459 0.12568 0.12890 0.13036 0.13080 0.13405 0.13724 0.13752 0.14078 0.14437 0.14596 0.14769 0.14957 0.15024 0.15410 0.15974 0.16085 0.16336 0.16606 0.16946 0.17301 0.17834 0.17876 0.18117 0.18187 0.18232 0.18455 0.18759 0.18918 0.19109 0.19664 0.19748 0.19999 0.20104 0.20362 0.20551 0.20896 0.21315 0.21357 0.21508 0.21722 0.21800 0.22012 0.22262 0.22331 0.22501 0.22641 0.23130 0.23284 0.23571 0.23783 0.23837 0.24089 0.24320 0.24578 0.24760 0.24821 0.25422 0.25640 0.25937 0.26101 0.26298 0.26560 0.26779 0.27070 0.27088 0.27269 0.27302 0.27840 0.28054 0.28709 0.28736 0.29034 0.29259 0.29395 0.29928 0.30117 0.30397 0.30705 0.30982 0.31390 0.31544 0.31944 0.32489 0.32672 0.32908 0.33079 0.33400 0.33667 0.33969 0.34490 0.34637 0.34978 0.35641 0.35850 0.36048 0.36642 0.37056 0.37196 0.37888 0.38389 0.38517 0.39083 0.39386 0.39662 0.39968 0.40370 0.40730 0.41692 0.42505 0.42705 0.43207 0.43614 0.44740 0.44960 0.45299 0.45882 0.46519 0.46910 0.47396 0.47891 0.48418 0.49036 0.49533 0.50450 0.50857 0.51666 0.52087 0.52658 0.53046 0.53172 0.53596 0.54440 0.54671 0.55341 0.55599 0.55746 0.56085 0.56424 0.57238 0.57625 0.57805 0.58260 0.58806 0.58967 0.59405 0.59702 0.60890 0.61309 0.61831 0.62478 0.62741 0.63115 0.63809 0.64002 0.64139 0.64846 0.65435 0.66004 0.66329 0.66732 0.67170 0.67378 0.67930 0.68159 0.68397 0.68927 0.69344 0.69508 0.69771 0.70059 0.70382 0.70899 0.71184 0.72082 0.72207 0.72376 0.73141 0.73316 0.73654 0.74260 0.74580 0.75169 0.75174 0.76227 0.76512 0.76819 0.76975 0.77581 0.78009 0.78640 0.78832 0.79378 0.79708 0.80266 0.80352 0.80880 0.82257 0.82657 0.83245 0.83391 0.83622 0.84273 0.84813 0.85049 0.85525 0.86075 0.87048 0.87858 0.88060 0.88275 0.89005 0.89684 0.90169 0.91427 0.91846 0.92727 0.92803 0.93163 0.93619 0.94019 0.94543 0.94734 0.95241 0.95445 0.95936 0.96626 0.97393 0.98506 0.98763 0.99231 0.99422 1.00272 1.01474 1.01712 1.02396 1.02688 1.03609 1.03743 1.04392 1.04955 1.05652 1.06061 1.06777 1.07568 1.08417 1.08909 1.09803 1.10381 1.10808 1.11821 1.12386 1.12827 1.14747 1.15211 1.15927 1.18624 1.18822 1.19873 1.20612 1.21234 1.22213 1.24150 1.24550 1.25933 1.26959 1.27237 1.29004 1.29850 1.31202 1.32198 1.33218 1.34518 1.35059 1.36202 1.37286 1.37864 1.39308 1.41178 1.41644 1.43298 1.43686 1.43977 1.44796 1.45140 1.46262 1.46395 1.46666 1.47684 1.48670 1.49212 1.49558 1.50216 1.50739 1.51295 1.51750 1.52116 1.53767 1.53985 1.55025 1.55913 1.56037 1.56433 1.56806 1.57043 1.57761 1.58049 1.59210 1.59876 1.60641 1.61639 1.62029 1.62638 1.63391 1.63905 1.64441 1.65143 1.65404 1.65663 1.67176 1.67865 1.68183 1.68420 1.69865 1.70311 1.70721 1.71706 1.72751 1.73031 1.73812 1.74043 1.74555 1.74913 1.76241 1.76629 1.78364 1.78516 1.79448 1.80562 1.81222 1.82062 1.82912 1.84106 1.84921 1.85869 1.86292 1.87894 1.88549 1.88658 1.90147 1.90620 1.91314 1.91422 1.92585 1.93711 1.94342 1.95418 1.96099 1.96228 1.96941 1.97370 1.97950 1.98704 1.99775 2.00268 2.00888 2.01532 2.01811 2.03051 2.03880 2.04872 2.06190 2.06714 2.07581 2.08042 2.08484 2.08813 2.10079 2.10882 2.11745 2.12342 2.13948 2.14169 2.16340 2.17339 2.17880 2.19013 2.20409 2.21348 2.22366 2.23920 2.24322 2.26002 2.27097 2.28335 2.29474 2.30813 2.31661 2.32176 2.32976 2.33325 2.33939 2.36447 2.38256 2.39493 2.39823 2.41805 2.42527 2.42766 2.45025 2.46264 2.47319 2.47928 2.49424 2.50756 2.51203 2.52745 2.54269 2.54730 2.55046 2.56133 2.58553 2.59462 2.61000 2.61398 2.61650 2.63291 2.64159 2.64656 2.65327 2.66822 2.67701 2.68352 2.69764 2.70520 2.71270 2.71703 2.72103 2.72875 2.73589 2.74164 2.74343 2.75236 2.75676 2.76115 2.77416 2.78393 2.78497 2.79618 2.80518 2.80895 2.81287 2.83094 2.83562 2.84128 2.85800 2.86304 2.86850 2.87365 2.87951 2.88347 2.90664 2.91600 2.92607 2.92829 2.93978 2.94851 2.95501 2.95830 2.97051 2.98572 3.00581 3.00934 3.03729 3.04299 3.05971 3.07550 3.08097 3.08314 3.09834 3.10648 3.11467 3.12825 3.14182 3.14977 3.15963 3.16164 3.17438 3.18160 3.18819 3.20165 3.21994 3.26364 3.28175 3.29825 3.31317 3.33609 3.35450 3.35980 3.37339 3.38644 3.40524 3.43908 3.44295 3.51806 3.52454 3.54307 3.55549 3.61026 3.62388 3.63066 3.64220 3.67625 3.69067 3.71365 3.75915 3.76655 3.77805 3.78343 3.80808 3.82317 3.83360 3.87650 3.88693 3.94350 3.97764 3.97802 3.98548 4.01996 4.02199 4.04525 4.07723 4.10835 4.12545 4.14342 4.15115 4.16627 4.17614 4.21636 4.25290 4.29124 4.32041 4.51820 4.53799 4.60793 4.83063 4.84234 4.87344 5.09725 5.13553 5.14865 5.29130 5.38115 5.44192 5.64237 5.87810 5.90461 6.33570 6.46431 6.75935 9.74448 9.78117 23.48517 23.55316 23.60445 23.75391 23.77645 23.85606 23.86397 23.90635 23.92921 23.93473 23.94596 23.97626 23.97994 23.98719 24.02959 24.06436 24.07351 24.08638 24.15835 24.16224 24.18418 24.34109 25.79114 25.85488 25.91175 26.04771 26.43231 26.52440 35.87056 49.90938 49.97923 50.01243 66.80041 215.73438 215.77412 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 0.396719 0.564249 -0.151091 0.213635 -0.194861 0.055661 -0.234083 0.217159 0.378619 0.007644 -0.412050 -0.636582 -0.688747 -0.690534 -0.685338 -0.103421 1.415202 -0.331163 0.926437 -0.429400 -1.388746 0.008124 -0.456178 -0.788695 0.040052 0.706903 -0.131556 -0.158195 -0.220946 0.188460 0.169143 0.162332 0.158587 0.129898 0.157788 0.155746 0.145853 0.146685 0.219893 0.177885 0.151504 0.144921 0.133188 0.130131 0.134455 0.134919 0.129792 -0.00000 -0.8447 -2.3743 -2.6375 3.6479 -201.5941 -192.4890 -182.8329 -4.3556 11.3120 -16.9576 -9.2888 -0.1837 9.4725 -4.3556 11.3120 -16.9576 -6.1609 -146.1606 -19.4866 -9.1503 38.9732 14.6823 -13.4547 -31.5882 -51.2861 -38.0734 -15316.3375 -5876.4773 -1803.6734 -42.4499 205.7250 -57.4300 -549.9837 -73.1468 -108.1861 -3206.8330 -2709.8100 -1313.6238 -184.6021 -66.1638 -48.4248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Cyfluthrin CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2075915 RMSD=5.616e-10 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -4.9280354964 2.1680846116 1.1648933798 0 -5.6213131979 3.8835441108 -1.1058147583 0 4.5311363675 -3.7015435651 -0.7892952761 0 1.1811123721 1.5725546303 -0.6498721309 0 -0.1126492101 0.5941974557 0.9292208224 0 2.7897020756 -3.432018045 1.2135328253 0 3.9465158201 3.3991510011 -0.2793635165 0 -1.9818952101 0.1194523556 -1.571212514 0 -2.5263383406 1.2153042458 -0.6810638883 0 -1.0754168548 1.284864601 -1.1611019909 0 -2.3747446024 0.0648387662 -3.0363442227 0 -1.7823821967 -1.250302917 -0.9504688115 0 -3.4926683929 2.221957711 -1.1506474594 0 -0.0003258119 1.1004784068 -0.1627360713 0 -4.5303294981 2.6849981648 -0.4535768126 0 2.3464613362 1.3855145683 0.2056506928 0 2.991799257 0.0387059659 -0.0509356613 0 3.2338481797 2.5180648276 -0.0736642835 0 2.58756629 -1.0471132536 0.7311299507 0 3.9176665894 -0.139303085 -1.0786171916 0 3.0977876126 -2.3193726623 0.4839810908 0 4.4409009761 -1.4066241998 -1.3235145648 0 4.0276675265 -2.4758468512 -0.5496535039 0 1.6084750152 -3.4620844503 1.9476510477 0 1.7005128609 -3.719700115 3.3100406551 0 0.3740474967 -3.3094948056 1.3216939461 0 0.5301548041 -3.8230819504 4.0611656292 0 -0.7872366524 -3.4062488369 2.0830491821 0 -0.7135877621 -3.6632946702 3.4523610689 0 -2.6139767539 0.9349490152 0.3618305884 0 -0.8366451234 1.9903784025 -1.9470850372 0 -1.6333201109 -0.5077129465 -3.6007273088 0 -3.3427862248 -0.4326760693 -3.1485286943 0 -2.4487872783 1.0521058281 -3.4947868858 0 -1.5034881408 -1.1904069243 0.1003195593 0 -2.7091953816 -1.8259346716 -1.0323193299 0 -0.9994116611 -1.79820276 -1.4846697374 0 -3.3647755138 2.6314486846 -2.1457662973 0 2.0208520549 1.4515060578 1.246491787 0 1.8565829516 -0.9085015513 1.516308697 0 4.2398883835 0.7014186632 -1.6806204849 0 5.1660064431 -1.5806750045 -2.1084969948 0 2.6784950293 -3.8386033656 3.759718237 0 0.3323143291 -3.1120418299 0.258113188 0 0.593864079 -4.0248066597 5.1241917349 0 -1.7514090606 -3.2851377055 1.6032239556 0 -1.6206666488 -3.7392133207 4.0401612521 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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:-4.928,2.1681,1.1649;-5.6213,3.8835,-1.1058;4.5311,-3.7015,-.7893;1.1811,1.5726,-.6499;-.1126,.5942,.9292;2.7897,-3.432,1.2135;3.9465,3.3992,-.2794;-1.9819,.1195,-1.5712;-2.5263,1.2153,-.6811;-1.0754,1.2849,-1.1611;-2.3747,.0648,-3.0363;-1.7824,-1.2503,-.9505;-3.4927,2.222,-1.1506;-.0003,1.1005,-.1627;-4.5303,2.685,-.4536;2.3465,1.3855,.2057;2.9918,.0387,-.0509;3.2338,2.5181,-.0737;2.5876,-1.0471,.7311;3.9177,-.1393,-1.0786;3.0978,-2.3194,.484;4.4409,-1.4066,-1.3235;4.0277,-2.4758,-.5497;1.6085,-3.4621,1.9477;1.7005,-3.7197,3.31;.374,-3.3095,1.3217;.5302,-3.8231,4.0612;-.7872,-3.4062,2.083;-.7136,-3.6633,3.4524;-2.614,.9349,.3618;-.8366,1.9904,-1.9471;-1.6333,-.5077,-3.6007;-3.3428,-.4327,-3.1485;-2.4488,1.0521,-3.4948;-1.5035,-1.1904,.1003;-2.7092,-1.8259,-1.0323;-.9994,-1.7982,-1.4847;-3.3648,2.6314,-2.1458;2.0209,1.4515,1.2465;1.8566,-.9085,1.5163;4.2399,.7014,-1.6806;5.166,-1.5807,-2.1085;2.6785,-3.8386,3.7597;.3323,-3.112,.2581;.5939,-4.0248,5.1242;-1.7514,-3.2851,1.6032;-1.6207,-3.7392,4.0402; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyfluthrin CONF29 gas 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 2938.2763491476 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 -0.0543598201 0.000000 2.929087 0.000000 11.302536 12.676986 0.000000 6.400759 7.198719 6.249657 0.000000 5.071549 6.731014 6.555260 2.263744 0.000000 9.535564 11.386044 2.667688 5.577238 4.971407 0.000000 9.075189 9.615665 7.142946 3.334844 5.079888 7.087442 0.000000 4.512528 5.256457 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3.699412 3.500893 5.201480 5.677261 4.396320 6.141103 5.026282 6.929955 3.176897 7.984197 1.515319 0.000000 8.262739 9.019077 6.393638 2.332323 3.988244 6.103903 1.151747 5.932956 5.936823 4.612274 6.800890 6.334978 6.818621 3.532332 7.775259 1.465654 2.491250 0.000000 8.185959 9.750459 3.624246 3.278405 3.166118 2.441586 4.757847 5.248012 5.767568 4.736677 6.328888 4.686738 7.155219 3.479703 8.123831 2.500388 1.397868 3.711586 0.000000 9.412960 10.352593 3.626239 3.256226 4.562114 4.167521 3.627712 5.925743 6.596833 5.192874 6.593088 5.808726 7.777776 4.210292 8.929501 2.538326 1.394649 2.922181 2.422493 0.000000 9.220344 10.817872 2.363497 4.484012 4.358215 1.365702 5.831342 5.997905 6.744039 5.754343 6.930062 5.197751 8.168831 4.659606 9.171200 3.790534 2.420311 4.871374 1.392858 2.804749 0.000000 10.331877 11.370199 2.358005 4.467160 5.460121 3.642154 4.942686 6.606253 7.471926 6.140053 7.179973 6.236413 8.725710 5.230436 9.898542 3.810651 2.410048 4.292119 2.790280 1.392786 2.429836 0.000000 10.232809 11.569529 1.346567 4.949997 5.362319 2.357042 5.881772 6.625255 7.523088 6.368539 7.323223 5.951411 8.887408 5.400420 9.994142 4.278674 2.764908 5.078963 2.399078 2.398195 1.399129 1.383062 0.000000 8.662418 10.749500 4.011255 5.681316 4.522487 1.391090 7.583046 6.172566 6.773831 6.277033 7.290092 4.978854 8.241933 5.278158 9.013182 5.203692 4.261862 6.518415 2.875870 5.052875 2.380372 4.790415 3.614096 0.000000 9.121695 11.441951 4.981698 6.630132 5.250293 2.380008 8.282898 7.219824 7.625579 7.262408 8.438428 6.031618 9.064776 6.179575 9.695792 6.009801 5.204728 7.260185 3.818424 6.082379 3.449624 5.859171 4.675474 1.389583 0.000000 7.624995 9.673518 4.678821 5.326616 3.953444 2.421177 7.767358 5.067253 5.735598 5.419720 6.159097 3.748758 7.187554 4.668142 7.945970 5.213356 4.466227 6.639724 3.219752 5.326241 3.016764 5.211271 4.188777 1.392450 2.425139 0.000000 8.606643 11.132400 6.288847 7.192393 5.452947 3.656159 9.092434 7.319676 7.564141 7.479375 8.598198 6.089622 8.938043 6.508779 9.399282 6.730040 6.154874 8.038465 4.798758 7.173760 4.652970 7.080112 5.941994 2.400008 1.394494 2.791567 0.000000 7.004457 9.310114 6.051665 6.010968 4.217814 3.681197 8.619911 5.216455 5.658935 5.710876 6.385673 3.852356 7.032273 5.096408 7.586073 6.025420 5.541003 7.477836 4.333878 6.542567 4.339554 6.552602 5.565975 2.400184 2.791533 1.391978 2.412927 0.000000 7.549772 10.090466 6.745387 6.916092 4.985339 4.163998 9.247728 6.415144 6.646201 6.774898 7.665619 5.133202 7.971648 6.022558 8.374049 6.737619 6.301412 8.137832 5.014691 7.375418 5.014378 7.380400 6.317092 2.774277 2.418950 2.418236 1.393941 1.395174 0.000000 2.742335 4.460075 8.595045 3.979043 2.587409 6.999682 7.037292 2.191168 1.083471 2.192928 3.515952 2.681232 2.171654 2.670906 2.720288 4.983307 5.691955 6.073958 5.578620 6.774310 6.574936 7.621985 7.521687 6.299034 6.998037 5.278724 6.797757 5.014536 5.857192 0.000000 5.143488 5.213910 7.908953 2.434889 3.278205 7.248606 5.257810 2.225588 2.249136 1.082835 2.694427 3.519897 2.782517 2.162233 4.044301 3.890025 4.696956 4.511881 5.303246 5.281407 6.321693 6.307215 6.749927 7.132807 8.165754 6.343449 8.471336 6.735578 7.818771 3.099021 0.000000 6.381707 6.435201 7.490342 4.577782 4.903782 7.161828 7.578233 2.152620 3.505810 3.078370 1.093643 2.756362 4.112319 4.131916 5.337661 5.823357 5.855879 6.729401 6.072217 6.108209 6.507713 6.549038 6.725279 7.072627 8.318054 6.009138 8.624204 6.436046 7.781366 4.329530 3.099949 0.000000 5.280396 5.290947 8.845911 5.543455 5.302480 8.101299 8.720604 2.155179 3.077468 3.469982 1.094171 2.816885 3.325819 4.736830 4.288696 6.850100 7.067125 7.836695 7.113253 7.555447 7.631235 8.053883 8.077889 7.724206 8.829072 6.486434 8.858567 6.537765 7.805212 3.837210 3.687194 1.769856 0.000000 5.394877 4.877412 8.867706 4.641183 5.023850 8.349695 7.533092 2.188143 2.819519 2.717795 1.091031 3.495531 2.820147 4.135198 4.030895 6.066202 6.518211 6.793045 6.901446 6.912964 7.613275 7.630700 7.941330 8.152265 9.289376 7.084521 9.472802 7.331435 8.573726 3.861931 2.423786 1.763305 1.767401 0.000000 4.913279 6.645015 6.596508 3.924771 2.409631 4.969461 7.135177 2.176838 2.728411 2.810943 3.489038 1.088818 4.143186 2.752608 4.948468 4.633420 4.662747 6.018753 4.141881 5.646559 4.753262 6.116356 5.715637 4.272876 5.192808 3.083412 5.172522 3.058462 4.239729 2.412200 3.841086 3.765724 3.809487 4.341341 0.000000 5.069831 6.409679 7.483273 5.179816 4.055457 6.153148 8.495114 2.145671 3.066912 3.516090 2.775427 1.094091 4.124714 4.081427 4.898978 6.116015 6.077939 7.423552 5.636666 6.838287 6.021935 7.168298 6.785328 5.495406 6.472091 4.153157 6.358111 3.987084 5.241250 3.094382 4.348274 3.080899 2.611695 3.796666 1.772145 0.000000 6.179458 7.334013 5.890095 4.100436 3.512377 4.930216 7.275125 2.156424 3.472537 3.100932 2.787500 1.094809 4.742319 3.338867 5.799105 4.918140 4.621644 6.208187 4.282559 5.205236 4.575396 5.456767 5.158002 4.620649 5.828464 3.470745 6.098852 3.919113 5.285313 3.672397 3.820166 2.558301 3.181901 3.776972 1.770791 1.768827 0.000000 3.690387 2.782302 10.212357 4.901434 4.917547 9.269742 7.584709 2.924482 2.203133 2.832669 2.891501 4.358979 1.083652 4.194735 2.055453 6.300773 7.177512 6.917246 7.565628 7.864467 8.555170 8.826705 9.125802 8.866816 9.785707 7.829233 9.765114 7.808993 8.831286 3.119271 2.615700 3.869003 3.224109 2.270069 4.807897 4.640885 5.064959 0.000000 6.986214 8.357682 6.082752 2.077501 2.321092 4.943786 3.135241 5.073047 4.944512 3.925705 6.291804 5.156646 6.061252 2.488836 6.879660 1.092578 2.149898 2.086077 2.613400 3.396279 3.995089 4.542079 4.762095 4.980467 5.576937 5.038328 6.161643 5.673004 6.205176 4.746693 4.319098 6.378640 7.185747 6.528164 4.551306 6.189341 5.209783 6.473381 0.000000 7.457877 9.260570 4.502236 3.362178 2.545712 2.707493 5.113524 5.032235 5.343126 4.536078 6.291119 4.409522 6.747364 3.209876 7.588566 2.687064 2.154570 4.020725 1.081691 3.401966 2.144026 3.871876 3.382067 2.601615 3.338363 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9.946122 6.852464 10.596055 6.327168 5.445436 7.443821 4.119834 6.215292 3.635151 5.904223 4.716785 2.137825 1.082958 3.396233 2.169442 3.874203 3.410488 7.895739 8.882615 9.157660 9.776505 10.140804 6.155739 7.486098 6.722636 10.642248 5.893561 3.780730 7.255828 6.761797 0.000000 7.508213 9.286776 4.367457 4.846683 3.792702 2.655930 7.466389 4.375449 5.270662 4.829976 5.317348 3.065727 6.713170 4.246539 7.599834 4.928240 4.134681 6.342482 3.094162 4.845490 2.885686 4.721279 3.835735 2.146079 3.399335 1.082559 3.874007 2.161098 3.406026 5.006948 5.680146 5.053405 5.682480 6.257708 2.662283 3.545429 2.556748 7.241187 4.965282 2.960074 5.793989 5.595579 4.277113 0.000000 9.193439 11.831459 7.111676 8.063196 6.279502 4.523976 9.775164 8.284797 8.419942 8.395476 9.598551 7.088436 9.751688 7.387369 10.118811 7.518991 7.003154 8.763355 5.669259 8.038634 5.541633 7.951571 6.810492 3.381790 2.146836 3.875433 1.083871 3.396852 2.152937 7.587457 9.393176 9.667187 9.840657 10.455599 6.137752 7.324471 7.153555 10.622093 6.860237 4.931799 9.051860 8.898879 2.498429 4.957849 0.000000 6.326193 8.585164 6.735571 6.105186 4.264863 4.560167 8.982772 4.660623 5.106120 5.383622 5.756430 3.265403 6.398741 5.041680 6.898938 6.368732 6.023471 7.832107 4.959436 7.016193 5.069528 7.102064 6.219932 3.382124 3.875285 2.144159 3.396527 1.083757 2.153923 4.482657 6.424372 5.899927 5.766123 6.729616 2.589997 3.161126 3.508784 7.187759 6.065724 4.321291 7.910241 8.033225 4.957907 2.486200 4.294721 0.000000 7.355408 10.029590 7.821109 7.619794 5.543511 5.247433 10.030357 6.819626 6.903438 7.252020 8.069472 5.579177 8.123081 6.611540 8.362435 7.530233 7.230808 8.924315 5.992188 8.356697 6.076691 8.423336 7.386892 3.857817 3.400543 3.399060 2.152558 2.153081 1.083543 6.030305 8.324063 8.296140 8.097910 8.967607 4.693879 5.529520 5.888738 9.049472 6.928839 5.145292 9.316258 9.408731 4.309445 4.302484 2.482102 2.482326 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1138,-1.638,1.1142;-6.9783,.3248,-.004;5.5763,.6902,-1.7225;-.0565,2.2369,.4996;-.3343,.0563,1.0406;4.3089,-1.1493,-.2642;1.2612,4.7097,2.308;-1.991,.0892,-1.6475;-2.9042,.0285,-.4425;-1.8269,1.1121,-.5185;-2.509,.6312,-2.9673;-.9765,-1.0266,-1.8122;-4.3239,.4151,-.4938;-.6898,1.0331,.4234;-5.3224,-.2175,.1225;1.1341,2.2815,1.3395;2.3662,1.8925,.5476;1.1943,3.644,1.8763;2.754,.5495,.5468;3.0649,2.828,-.2151;3.8356,.1312,-.2247;4.1548,2.4186,-.9796;4.5248,1.086,-.9803;3.4702,-2.199,.096;3.8979,-3.0501,1.1078;2.2774,-2.4267,-.5853;3.1112,-4.1507,1.4458;1.496,-3.5237,-.2336;1.9094,-4.388,.7806;-2.6606,-.7619,.2573;-2.1414,2.1215,-.7528;-1.6726,.962,-3.5893;-3.0458,-.1517,-3.5114;-3.1847,1.4789,-2.844;-.6187,-1.4034,-.8553;-1.4317,-1.8544,-2.364;-.1149,-.6737,-2.3881;-4.5983,1.2852,-1.0784;.9914,1.589,2.1724;2.1993,-.1762,1.1263;2.7727,3.8709,-.2097;4.7241,3.118,-1.5787;4.8347,-2.8435,1.6103;1.9702,-1.7485,-1.3712;3.4386,-4.8196,2.2333;.5647,-3.7052,-.7572;1.2982,-5.2414,1.0495; 0.1974141 0.0763596 0.0633194 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= 1.13D-06 NBF= 1309 NBsUse= 1304 1.00D-06 EigRej= 8.92D-07 NBFU= 1304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1414 1407 1414 1414 1414 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.21265130474 -2150.30354230054 -0.090890995798 -2150.30310604332 0.000436257224 -2150.30418526814 -0.001079224829 -2150.30423520029 -0.000049932145 -2150.30424297977 -0.000007779478 -2150.30424530657 -0.000002326807 -2150.30424553065 -0.000000224078 -2150.30424556169 -0.000000031042 -2150.30424556370 -0.000000002008 -2150.30424556364 0.000000000059 -2150.30424556389 -0.000000000243 -2150.30424556358 0.000000000306 -2150.30424556 13 2.142647903217e+03 -1.093182243224e+04 3.700648294134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411153882 LenY= 1408953110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT46339S 2024-09-21T16:01:02.000 -101.57778 -101.57585 -24.70681 -19.20005 -19.18623 -19.13793 -14.33250 -10.32924 -10.29926 -10.29802 -10.27869 -10.26603 -10.25222 -10.22902 -10.22769 -10.21753 -10.21715 -10.21713 -10.21347 -10.20322 -10.20292 -10.20195 -10.19400 -10.19336 -10.19271 -10.19103 -10.18854 -10.18802 -10.18184 -9.49211 -9.49009 -7.25624 -7.25432 -7.24722 -7.24688 -7.24510 -7.24487 -1.24456 -1.13549 -1.10408 -1.05083 -0.93068 -0.92944 -0.91081 -0.89548 -0.87458 -0.84767 -0.82737 -0.78966 -0.78685 -0.77020 -0.76944 -0.75647 -0.74266 -0.71866 -0.68414 -0.66983 -0.64298 -0.63218 -0.62006 -0.61122 -0.58649 -0.57820 -0.57444 -0.56360 -0.54851 -0.53494 -0.52981 -0.51856 -0.50913 -0.50660 -0.49948 -0.49832 -0.48525 -0.48319 -0.47321 -0.46622 -0.46340 -0.45920 -0.45439 -0.44546 -0.44448 -0.43265 -0.42737 -0.42128 -0.41860 -0.41661 -0.41482 -0.40951 -0.40572 -0.39821 -0.38855 -0.38500 -0.38266 -0.37809 -0.37583 -0.36961 -0.36307 -0.36091 -0.35366 -0.34969 -0.34534 -0.34219 -0.33800 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0.26095 0.26288 0.26308 0.26373 0.26745 0.27059 0.27104 0.27499 0.27680 0.27798 0.28199 0.28339 0.28785 0.29201 0.29439 0.29712 0.29959 0.30311 0.30513 0.30730 0.31079 0.31238 0.31470 0.31600 0.31794 0.32210 0.32403 0.32628 0.32819 0.33016 0.33439 0.33518 0.33880 0.34166 0.34535 0.34820 0.35173 0.35328 0.35344 0.35722 0.36049 0.36100 0.36728 0.36918 0.37316 0.37397 0.37753 0.38136 0.38644 0.38661 0.38874 0.39281 0.39418 0.39487 0.39693 0.40016 0.40528 0.40551 0.41065 0.41328 0.41707 0.42012 0.42514 0.42782 0.43041 0.43731 0.43869 0.44338 0.44460 0.44618 0.45017 0.45305 0.45741 0.45900 0.46198 0.46552 0.46676 0.46825 0.47395 0.47559 0.48062 0.48660 0.49100 0.49349 0.49555 0.49620 0.49982 0.50324 0.50680 0.50943 0.51227 0.51390 0.51700 0.51974 0.52500 0.52861 0.53176 0.53613 0.53981 0.54017 0.54144 0.54376 0.54675 0.54933 0.55246 0.55675 0.55885 0.55919 0.56377 0.56610 0.56777 0.57113 0.57528 0.57778 0.58006 0.58275 0.58427 0.58577 0.58899 0.58975 0.59311 0.59346 0.60170 0.60530 0.60664 0.60750 0.61064 0.61309 0.61357 0.61856 0.62292 0.62671 0.63221 0.63582 0.63754 0.64116 0.64330 0.64404 0.65037 0.65275 0.65587 0.65807 0.66133 0.66699 0.67564 0.67938 0.68127 0.68564 0.68838 0.69154 0.69434 0.69648 0.69946 0.70222 0.70611 0.70674 0.71069 0.71307 0.71712 0.71923 0.72662 0.72685 0.72948 0.73059 0.73373 0.74303 0.74647 0.75422 0.75803 0.75882 0.76163 0.76579 0.76909 0.77478 0.77673 0.78016 0.78590 0.78690 0.78900 0.79336 0.80005 0.80645 0.80816 0.81216 0.81332 0.82450 0.82762 0.83238 0.83433 0.83593 0.84044 0.84298 0.84862 0.86018 0.86184 0.86380 0.87144 0.87303 0.87840 0.88048 0.88165 0.88576 0.89054 0.89878 0.89991 0.90565 0.91216 0.91361 0.92061 0.93478 0.93967 0.94228 0.94357 0.95115 0.95277 0.95865 0.96001 0.96306 0.96462 0.97044 0.98233 0.98867 0.99335 0.99791 1.00105 1.00405 1.01134 1.02185 1.02591 1.02633 1.03229 1.03521 1.04150 1.04694 1.05390 1.05878 1.06128 1.06972 1.07238 1.07658 1.08248 1.08507 1.09112 1.09725 1.09908 1.10437 1.11169 1.11395 1.11815 1.12213 1.12657 1.13108 1.13289 1.13518 1.13828 1.14322 1.14710 1.14871 1.15225 1.15758 1.16046 1.16569 1.16888 1.17082 1.17338 1.17513 1.18161 1.18447 1.18459 1.19137 1.19753 1.19954 1.20229 1.20572 1.20849 1.21280 1.21742 1.21998 1.22121 1.22263 1.22959 1.23390 1.23453 1.23803 1.24608 1.24750 1.25032 1.25116 1.25441 1.26084 1.26373 1.26705 1.27770 1.28002 1.28325 1.28648 1.28801 1.29233 1.29603 1.30273 1.30352 1.30777 1.31065 1.31420 1.31725 1.32117 1.32496 1.32770 1.32909 1.33025 1.33359 1.34168 1.34838 1.35079 1.35461 1.35757 1.35833 1.36303 1.36737 1.36868 1.37416 1.37881 1.37936 1.38371 1.38844 1.39113 1.39241 1.39858 1.39883 1.40701 1.41088 1.41207 1.41384 1.41647 1.42337 1.42490 1.42831 1.43386 1.43710 1.44319 1.44918 1.45435 1.45783 1.46239 1.46486 1.47522 1.47699 1.48229 1.48744 1.48846 1.49242 1.49921 1.49994 1.50449 1.51046 1.51380 1.51878 1.53036 1.53359 1.53662 1.53814 1.54540 1.54656 1.55025 1.55495 1.55767 1.56398 1.56973 1.57319 1.57993 1.58269 1.58721 1.58833 1.59323 1.59837 1.59879 1.60346 1.60809 1.61155 1.62381 1.62753 1.63842 1.64467 1.64869 1.65126 1.65347 1.66954 1.67329 1.68076 1.69167 1.69429 1.70326 1.70972 1.71912 1.72852 1.73220 1.73708 1.74421 1.74900 1.75092 1.76402 1.76964 1.77285 1.77754 1.78498 1.79557 1.80630 1.81162 1.81776 1.82747 1.83249 1.83396 1.83953 1.84281 1.84475 1.85807 1.86906 1.87643 1.87909 1.88484 1.89623 1.90355 1.90858 1.91320 1.92643 1.93097 1.93439 1.93789 1.94730 1.94871 1.95371 1.97634 1.97848 1.98474 1.99658 2.00034 2.00875 2.01529 2.02465 2.02980 2.03630 2.03782 2.04799 2.05890 2.06278 2.06432 2.06884 2.07105 2.07978 2.08737 2.09246 2.09557 2.09851 2.10757 2.11296 2.11704 2.12341 2.12493 2.13554 2.13655 2.14987 2.15457 2.16242 2.16971 2.17718 2.18254 2.18792 2.19775 2.20608 2.21142 2.21493 2.21858 2.22598 2.23965 2.24410 2.25144 2.26123 2.26223 2.28233 2.29067 2.30007 2.30781 2.31309 2.31603 2.33167 2.34628 2.35789 2.36349 2.36565 2.37168 2.37735 2.38014 2.38954 2.39203 2.40496 2.40962 2.41424 2.42158 2.42450 2.43334 2.44146 2.44798 2.46367 2.47355 2.47546 2.48099 2.49581 2.50316 2.51469 2.52692 2.53071 2.53677 2.55302 2.56940 2.57348 2.58822 2.61019 2.61236 2.63088 2.63403 2.64784 2.65712 2.66087 2.69057 2.69087 2.70793 2.73457 2.73729 2.75440 2.75623 2.77110 2.77498 2.78084 2.78381 2.78902 2.79083 2.79802 2.80829 2.81005 2.81362 2.81881 2.82367 2.82857 2.83467 2.83727 2.84272 2.84745 2.85184 2.85605 2.86078 2.86435 2.86923 2.87757 2.88553 2.89304 2.89991 2.90417 2.91085 2.91296 2.91485 2.91762 2.92414 2.93228 2.93610 2.94301 2.95067 2.95827 2.96058 2.96866 2.97723 2.98248 2.98655 2.98792 2.99842 3.00402 3.00792 3.01874 3.02344 3.03008 3.03210 3.03658 3.03941 3.04709 3.04772 3.05485 3.05942 3.06522 3.07135 3.08285 3.08903 3.09663 3.10911 3.11208 3.11558 3.12194 3.12768 3.13504 3.14527 3.15005 3.16104 3.17294 3.17458 3.17748 3.18844 3.19915 3.20485 3.20607 3.21862 3.22278 3.22877 3.23534 3.24281 3.24784 3.24939 3.25108 3.25392 3.25583 3.26890 3.27366 3.27749 3.28458 3.29270 3.29712 3.30216 3.30562 3.31386 3.31859 3.32321 3.32829 3.33554 3.33874 3.35424 3.35964 3.36837 3.37163 3.38448 3.38898 3.39466 3.39751 3.40391 3.40975 3.41477 3.42411 3.43147 3.44113 3.44303 3.45111 3.45449 3.46708 3.46842 3.47948 3.49334 3.49458 3.50105 3.50891 3.51721 3.52652 3.53392 3.54399 3.55130 3.55896 3.56230 3.57921 3.58240 3.58848 3.59206 3.59493 3.59802 3.61557 3.61818 3.62175 3.63539 3.65353 3.66083 3.66299 3.66664 3.67086 3.67450 3.67855 3.68479 3.69257 3.69339 3.70368 3.70561 3.70953 3.71442 3.72157 3.73817 3.74849 3.75645 3.76387 3.77568 3.78337 3.78565 3.79170 3.79751 3.80332 3.81277 3.82197 3.83087 3.83132 3.84637 3.86759 3.87353 3.88513 3.89603 3.91236 3.92427 3.93838 3.94954 3.95699 3.97051 3.98327 4.00258 4.01232 4.02191 4.02857 4.03855 4.05328 4.06411 4.09522 4.11823 4.14036 4.14340 4.15733 4.16250 4.17491 4.17941 4.18619 4.18962 4.19991 4.20028 4.20908 4.22408 4.23400 4.25050 4.26074 4.27735 4.28504 4.28638 4.29705 4.30843 4.31694 4.32142 4.32471 4.33221 4.33378 4.34093 4.34338 4.35373 4.35565 4.36013 4.36144 4.36669 4.37199 4.38089 4.38181 4.38724 4.39375 4.40020 4.40806 4.42549 4.42744 4.43499 4.44662 4.45854 4.46673 4.47295 4.48177 4.48687 4.49278 4.50246 4.50389 4.51423 4.52092 4.52520 4.54266 4.55013 4.55569 4.55730 4.56347 4.57199 4.57999 4.58837 4.59444 4.59477 4.61177 4.62492 4.63107 4.64674 4.66453 4.68206 4.70135 4.70855 4.71706 4.72037 4.72330 4.72922 4.73718 4.75476 4.76749 4.77047 4.78126 4.79228 4.80975 4.81894 4.82757 4.85437 4.86381 4.88018 4.88552 4.90995 4.92344 4.95659 4.97307 4.97908 4.99423 5.01074 5.07407 5.10739 5.12411 5.14329 5.16162 5.16504 5.16949 5.17059 5.19118 5.20638 5.21519 5.23650 5.24443 5.25453 5.25886 5.27782 5.29496 5.31383 5.31521 5.33683 5.34034 5.36457 5.38797 5.41583 5.42821 5.47018 5.48195 5.49592 5.51305 5.51623 5.53977 5.54992 5.58772 5.59741 5.61455 5.63430 5.66559 5.68338 5.68726 5.69865 5.71323 5.73950 5.76049 5.77399 5.77886 5.81238 5.81673 5.82412 5.84011 5.84147 5.85980 5.87502 5.89255 5.90369 5.92423 5.93083 5.96186 5.97154 5.98026 5.99994 6.00651 6.00795 6.09030 6.13125 6.19269 6.23235 6.27175 6.36279 6.44876 6.47382 6.48025 6.54341 6.60351 6.62261 6.65373 6.67359 6.74490 6.75247 6.76281 6.79208 6.90018 6.92562 6.92966 6.93962 7.02848 7.04965 7.06749 7.07993 7.08458 7.11118 7.11877 7.14294 7.14712 7.15974 7.16300 7.18054 7.19460 7.20497 7.20939 7.21830 7.22289 7.25566 7.26261 7.27120 7.27912 7.28940 7.29138 7.29903 7.30539 7.31647 7.32041 7.32971 7.33975 7.34364 7.36213 7.36804 7.38156 7.39331 7.42225 7.44154 7.44464 7.44871 7.45543 7.46944 7.47524 7.47694 7.48510 7.49820 7.50690 7.52931 7.54428 7.55091 7.56127 7.58599 7.61396 7.61742 7.62786 7.63581 7.65086 7.65795 7.66704 7.68828 7.69037 7.70255 7.72543 7.73626 7.74046 7.77274 7.79755 7.81904 7.85293 7.85539 7.88331 7.89853 7.90250 7.92877 7.93791 7.94457 7.95101 7.95646 7.96317 7.98687 8.00693 8.00957 8.03728 8.04840 8.08102 8.10562 8.11396 8.15140 8.16265 8.19209 8.20390 8.25442 8.26563 8.27389 8.28458 8.28468 8.29703 8.33616 8.35148 8.38454 8.43130 8.45308 8.46057 8.50284 8.51712 8.56124 8.59638 8.66758 8.67626 8.72283 8.81090 8.96739 9.01667 9.36857 9.38466 9.99886 10.03921 10.20190 10.20792 10.89298 10.90663 11.17110 14.42681 14.45208 14.45697 14.46474 14.49169 14.50495 14.58590 14.62447 14.70778 14.80081 14.95275 15.06094 15.08655 15.11658 15.21913 19.32998 19.35565 19.38876 19.49139 19.75295 23.95072 24.05258 24.10118 24.31014 24.42956 24.56043 24.61387 24.64829 24.73377 24.95596 24.96102 24.96496 24.98826 25.15483 25.23808 25.35650 25.38446 25.39769 25.40867 25.68344 25.78132 25.80331 25.86118 26.03369 26.55940 26.61668 27.67630 28.24229 37.02333 50.22972 50.28978 50.50216 67.03335 216.01452 216.05388 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 -0.299302 -0.294075 -0.518281 -0.476480 -0.638265 -0.796209 -1.074084 0.372348 0.444951 -0.094761 -0.443502 -0.655931 0.228349 0.457306 -0.356007 0.444314 0.676211 0.534307 -0.517017 -0.164250 0.509602 -0.191774 0.171020 0.537135 -0.382214 0.219750 -0.029998 0.043814 -0.560648 0.182702 0.128755 0.148485 0.151424 0.148921 0.230638 0.144251 0.157846 0.161168 0.196620 0.181814 0.156931 0.150308 0.146590 0.150201 0.135076 0.147008 0.134955 -0.00000 -0.7581 -2.4327 -2.6871 3.7032 -199.4441 -192.5526 -182.3620 -4.5660 10.4992 -16.7475 -7.9912 -1.0997 9.0909 -4.5660 10.4992 -16.7475 -1.3409 -145.2064 -19.6181 -10.9029 35.6695 13.4658 -13.4858 -31.5220 -52.1746 -36.9948 -15191.4809 -5883.5472 -1800.7746 -36.0351 177.2749 -60.4748 -542.6878 -78.0341 -107.6257 -3200.5705 -2696.1269 -1314.4843 -177.8510 -69.6921 -47.0555 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Cyfluthrin CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3042456 RMSD=2.281e-09 Dipole=-0.9670035,-1.0110149,-0.4067355 Quadrupole=-7.0778519,-10.8490115,17.9268635,-0.2923856,3.1136979,-3.7350878 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -4.9280354964 2.1680846116 1.1648933798 0 -5.6213131979 3.8835441108 -1.1058147583 0 4.5311363675 -3.7015435651 -0.7892952761 0 1.1811123721 1.5725546303 -0.6498721309 0 -0.1126492101 0.5941974557 0.9292208224 0 2.7897020756 -3.432018045 1.2135328253 0 3.9465158201 3.3991510011 -0.2793635165 0 -1.9818952101 0.1194523556 -1.571212514 0 -2.5263383406 1.2153042458 -0.6810638883 0 -1.0754168548 1.284864601 -1.1611019909 0 -2.3747446024 0.0648387662 -3.0363442227 0 -1.7823821967 -1.250302917 -0.9504688115 0 -3.4926683929 2.221957711 -1.1506474594 0 -0.0003258119 1.1004784068 -0.1627360713 0 -4.5303294981 2.6849981648 -0.4535768126 0 2.3464613362 1.3855145683 0.2056506928 0 2.991799257 0.0387059659 -0.0509356613 0 3.2338481797 2.5180648276 -0.0736642835 0 2.58756629 -1.0471132536 0.7311299507 0 3.9176665894 -0.139303085 -1.0786171916 0 3.0977876126 -2.3193726623 0.4839810908 0 4.4409009761 -1.4066241998 -1.3235145648 0 4.0276675265 -2.4758468512 -0.5496535039 0 1.6084750152 -3.4620844503 1.9476510477 0 1.7005128609 -3.719700115 3.3100406551 0 0.3740474967 -3.3094948056 1.3216939461 0 0.5301548041 -3.8230819504 4.0611656292 0 -0.7872366524 -3.4062488369 2.0830491821 0 -0.7135877621 -3.6632946702 3.4523610689 0 -2.6139767539 0.9349490152 0.3618305884 0 -0.8366451234 1.9903784025 -1.9470850372 0 -1.6333201109 -0.5077129465 -3.6007273088 0 -3.3427862248 -0.4326760693 -3.1485286943 0 -2.4487872783 1.0521058281 -3.4947868858 0 -1.5034881408 -1.1904069243 0.1003195593 0 -2.7091953816 -1.8259346716 -1.0323193299 0 -0.9994116611 -1.79820276 -1.4846697374 0 -3.3647755138 2.6314486846 -2.1457662973 0 2.0208520549 1.4515060578 1.246491787 0 1.8565829516 -0.9085015513 1.516308697 0 4.2398883835 0.7014186632 -1.6806204849 0 5.1660064431 -1.5806750045 -2.1084969948 0 2.6784950293 -3.8386033656 3.759718237 0 0.3323143291 -3.1120418299 0.258113188 0 0.593864079 -4.0248066597 5.1241917349 0 -1.7514090606 -3.2851377055 1.6032239556 0 -1.6206666488 -3.7392133207 4.0401612521