Gaussian 16 GINC-HAMILTON23 ALCAMI Optimization Cyhalothrin_gamma CONF16 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 430.6992095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3063,2.4753,-2.1941;-3.9529,4.8023,-.344;-2.8601,5.1175,-2.1671;-1.7995,4.7674,-.3236;1.4143,-.6826,-1.5909;.9511,1.3148,-.6859;2.3915,-2.5392,2.9988;3.954,-1.6554,-3.4771;-1.6937,-.3186,.0213;-2.0373,.6438,-1.0807;-.8106,-.2406,-1.2092;-1.2097,.1904,1.3573;-2.5503,-1.5556,.1332;-1.9781,2.0943,-.8796;.5725,.264,-1.1217;-2.9082,2.9449,-1.2978;2.8,-.4449,-1.4683;-2.8743,4.4191,-1.0313;3.37,-.9516,-.1548;3.4307,-1.1327,-2.5986;2.5598,-1.5559,.7939;4.727,-.7814,.0827;3.1191,-1.9876,1.9923;5.2705,-1.22,1.2783;4.4753,-1.8238,2.2366;1.181,-3.1263,2.7674;1.0102,-4.1039,1.7945;.1279,-2.762,3.5939;-.2278,-4.7115,1.654;-1.1022,-3.3865,3.4507;-1.2869,-4.3591,2.4794;-2.8453,.3212,-1.7266;-.92,-1.066,-1.903;-.7022,-.6095,1.8989;-.5246,1.0317,1.2952;-2.0641,.5034,1.9596;-3.4297,-1.353,.7469;-2.8989,-1.9018,-.8405;-1.9957,-2.3692,.6028;-1.1389,2.5068,-.3381;3.016,.6258,-1.5598;1.5036,-1.6975,.6111;5.3617,-.3177,-.6623;6.3281,-1.0934,1.466;4.8943,-2.1652,3.1736;1.8365,-4.3959,1.1588;.2817,-2.0035,4.3504;-.3599,-5.4749,.8987;-1.9199,-3.106,4.1013;-2.2477,-4.8435,2.3692; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491486/Gau-32969.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491486/" 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 Cyhalothrin_gamma CONF16 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 48 49 50 35 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 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 1.0078250 3 1 1 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 0 1 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 -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 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7258 1.3352 1.3334 1.3331 1.3508 1.4113 1.1988 1.3589 1.3651 1.1484 1.5029 1.5165 1.5094 1.5088 1.5177 1.4655 1.0835 1.4749 1.0838 1.0912 1.0868 1.0912 1.0914 1.0906 1.0909 1.328 1.0806 1.4985 1.5188 1.4657 1.0961 1.3862 1.3881 1.3911 1.0812 1.3847 1.083 1.3878 1.3839 1.0815 1.0817 1.3898 1.3874 1.3862 1.0826 1.387 1.0822 1.3882 1.082 1.3869 1.0819 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 117.6247 121.5868 120.4201 116.7175 120.9371 115.6548 113.1352 121.5995 114.6385 123.7608 112.258 113.9872 121.0312 114.9293 123.6115 114.6123 113.1491 109.9538 114.3716 109.5275 107.612 107.4858 107.643 110.3004 112.0553 110.7725 107.668 107.8213 108.0677 124.2278 118.5503 117.2072 122.9331 108.9059 128.1373 123.8217 112.2367 123.9372 112.7937 106.0531 110.5294 110.4168 108.9122 108.0131 107.261 107.6402 110.8337 107.8646 111.3455 111.6974 121.1938 118.291 120.5113 119.3307 120.8217 119.8472 119.5169 120.5124 119.9683 123.2832 116.1496 120.526 120.6987 119.7744 119.5265 119.4155 119.5879 120.996 122.0179 117.3371 120.5574 119.2777 120.4592 120.2605 119.5713 119.5082 120.9154 120.6538 119.2741 120.0687 120.4106 119.4352 120.1538 119.5251 120.2249 120.2492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 43 43 -1 -2 178.447 estimate D2E/DX2|estimate D2E/DX2 179.2621 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 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 4.5466 -173.8105 89.126 -149.8983 -33.0676 22.8047 -159.5241 51.9791 -131.4066 -2.9874 -146.817 140.6834 -3.1462 3.4833 145.2549 -139.2703 2.5013 -161.1065 -39.9178 80.9935 -89.5844 31.6043 152.5156 54.0247 175.2134 -63.8753 -86.7977 33.1377 153.9063 -154.9162 -34.9807 85.7879 59.454 179.3894 -59.842 1.1049 -144.3531 144.421 -1.037 -135.9932 42.572 150.8111 -30.6237 8.0508 -173.3841 123.008 -55.2389 -165.2825 16.4707 -19.3823 162.3709 -2.2569 176.9206 179.1603 -1.6623 59.1522 -60.1607 179.1772 -120.1095 120.5775 -0.0846 -0.9809 179.7365 -119.4369 61.2805 122.1175 -57.1651 -179.0375 1.1863 0.2293 -179.5469 179.2667 -1.2909 -0.021 179.4214 177.2119 -0.3613 -3.0097 179.4171 -0.0595 179.7397 -179.505 0.2942 -177.4573 2.2643 0.2827 -179.9957 -0.0706 -179.7882 -179.8703 0.4121 176.6931 -2.7137 0.1859 -179.2209 -176.2677 2.9115 0.3986 179.5779 -0.4794 -179.7986 178.9286 -0.3906 -0.6982 179.5459 -179.8657 0.3785 0.1847 -179.4935 179.4985 -0.1797 0.4093 -179.9126 -179.8365 -0.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 835 A 804 A 1285 835 3209.7647535207 50 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= 804 RedAO= T EigKep= 1.02D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 7.50D-07 NBFU= 801 Berny optimization. local minimum Step number 34 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00108 0.00195 0.00278 0.00337 0.00778 0.00836 0.01515 0.01807 0.01902 0.01942 0.02001 0.02097 0.02173 0.02225 0.02235 0.02245 0.02250 0.02253 0.02254 0.02258 0.02260 0.02262 0.02268 0.02278 0.02280 0.02295 0.02348 0.02359 0.02491 0.02757 0.03012 0.03026 0.03471 0.04442 0.04969 0.05504 0.05615 0.05771 0.05836 0.05951 0.06085 0.07054 0.07286 0.07805 0.08971 0.09483 0.10045 0.10860 0.11463 0.12704 0.13070 0.15508 0.15738 0.15923 0.15950 0.15987 0.15999 0.16000 0.16001 0.16002 0.16008 0.16014 0.16021 0.16027 0.16051 0.16097 0.16193 0.17126 0.18100 0.19253 0.19912 0.21965 0.21982 0.22060 0.22119 0.22969 0.23231 0.23488 0.23949 0.24257 0.24375 0.24871 0.25013 0.25030 0.25101 0.25298 0.25755 0.26599 0.26765 0.27576 0.28331 0.29873 0.30857 0.31378 0.31756 0.33216 0.33832 0.34152 0.34604 0.34695 0.34725 0.34791 0.34823 0.35228 0.35427 0.35555 0.35636 0.35655 0.35679 0.35728 0.35746 0.35762 0.35778 0.35795 0.35812 0.35900 0.36117 0.36387 0.37047 0.39681 0.41190 0.42468 0.43348 0.43680 0.44906 0.47310 0.47561 0.47706 0.47834 0.47939 0.48025 0.48201 0.51110 0.52149 0.54784 0.57292 0.58246 0.58539 0.59201 0.64629 1.04937 1.16592 1.35950 -1.80819161e-10 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 R50 R51 R52 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 A83 A84 A85 A86 A87 A88 D1 D2 D3 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0.00338 3.14051 3.08062 -0.00639 -0.05750 3.13868 -0.00299 3.14132 -3.14012 0.00420 -3.08405 0.04775 0.00678 3.13858 -0.00205 -3.13357 3.13683 0.00531 3.08027 -0.06045 0.01363 -3.12709 -3.07335 0.05854 -0.00293 3.12896 -0.01272 3.14038 3.12799 -0.00209 -0.00883 3.13879 -3.14045 0.00717 0.00119 -3.13592 3.13118 -0.00592 0.00970 -3.13638 -3.13795 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000405 0.000069 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.188227e-10 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 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7522 1.3523 1.3512 1.3488 1.3693 1.4378 1.2063 1.3765 1.3837 1.1519 1.5185 1.5315 1.5171 1.5175 1.534 1.4696 1.0834 1.4776 1.0826 1.0931 1.0882 1.0937 1.0942 1.0927 1.0932 1.3329 1.0817 1.5081 1.5279 1.4685 1.0943 1.3921 1.3938 1.3947 1.08 1.3933 1.0842 1.394 1.3908 1.0836 1.0827 1.3948 1.3923 1.393 1.0829 1.3935 1.0831 1.3954 1.084 1.3942 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.8968 121.5007 120.3103 116.8765 120.4568 115.4841 113.481 121.9353 114.5367 122.2048 112.8169 114.4644 120.1022 115.4863 123.0134 115.6727 113.0912 109.6977 113.358 109.3601 108.0932 107.8544 108.3225 110.0412 111.9367 110.4476 108.0218 107.917 108.3535 125.2419 118.0129 116.7452 122.6648 109.0802 128.2013 124.1061 113.1415 122.7521 112.3111 106.1774 109.1354 111.4571 109.041 108.6156 106.8769 107.1977 111.7691 107.2908 111.8807 111.5383 120.281 119.0751 120.6436 119.3102 120.4694 120.2201 119.3748 120.3524 120.2724 123.2958 116.0094 120.6264 120.6625 119.8005 119.5368 119.3812 118.9569 121.6594 122.113 116.8884 120.8673 119.1612 119.8832 120.9556 119.4437 118.918 121.6359 120.5455 119.3463 120.105 120.3283 119.5132 120.1577 119.6475 120.1358 120.2162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 43 -1 177.9061 -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 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 6.7221 -170.8125 80.9916 -156.9521 -40.0495 21.16 -161.8346 50.9046 -133.2282 -1.4579 -146.6395 143.0016 -2.18 3.0443 144.1727 -139.3587 1.7697 -159.749 -38.8234 82.1539 -88.4223 32.5033 153.4806 54.6743 175.5999 -63.4228 -87.8611 32.2673 153.0939 -156.0188 -35.8904 84.9362 58.9688 179.0972 -60.0762 3.0024 -143.2256 145.7484 -0.4795 -132.9528 47.0905 154.4437 -25.513 12.2517 -167.705 124.0012 -53.3575 -164.9844 17.6568 -17.9852 164.656 -0.5209 179.2626 179.4363 -0.7802 59.7491 -60.0697 179.7418 -120.0559 120.1253 -0.0632 9.6639 -170.1165 -109.3404 70.8792 130.7592 -49.0212 -179.7045 0.0964 0.0724 179.8733 179.9731 -0.283 0.1935 179.9374 176.5062 -0.366 -3.2951 179.8326 -0.171 179.9846 -179.9151 0.2406 -176.7029 2.7359 0.3883 179.8271 -0.1172 -179.5403 179.7276 0.3045 176.4863 -3.4636 0.7809 -179.169 -176.0898 3.3542 -0.1679 179.2761 -0.7288 179.9308 179.2205 -0.1199 -0.506 179.8392 -179.9344 0.4108 0.0682 -179.6747 179.4036 -0.3393 0.5558 -179.7015 -179.7916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0599608776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3063,2.4753,-2.1941;-3.9529,4.8023,-.344;-2.8601,5.1175,-2.1671;-1.7995,4.7674,-.3236;1.4143,-.6826,-1.5909;.9511,1.3147,-.6859;2.3915,-2.5392,2.9988;3.954,-1.6554,-3.477;-1.6937,-.3186,.0213;-2.0373,.6438,-1.0807;-.8106,-.2406,-1.2092;-1.2097,.1904,1.3573;-2.5503,-1.5556,.1332;-1.9781,2.0943,-.8796;.5725,.264,-1.1217;-2.9082,2.9449,-1.2979;2.8,-.4449,-1.4683;-2.8743,4.4191,-1.0313;3.37,-.9516,-.1548;3.4307,-1.1327,-2.5986;2.5598,-1.5559,.7939;4.727,-.7814,.0827;3.119,-1.9876,1.9922;5.2705,-1.22,1.2783;4.4753,-1.8238,2.2366;1.181,-3.1263,2.7674;1.0102,-4.1039,1.7945;.1279,-2.762,3.5939;-.2278,-4.7115,1.654;-1.1022,-3.3865,3.4507;-1.2869,-4.3591,2.4794;-2.8453,.3212,-1.7265;-.92,-1.066,-1.903;-.7022,-.6095,1.8989;-.5246,1.0317,1.2952;-2.0641,.5034,1.9596;-3.4297,-1.353,.7469;-2.8989,-1.9018,-.8405;-1.9957,-2.3692,.6029;-1.1389,2.5068,-.3381;3.0159,.6258,-1.5598;1.5036,-1.6975,.6111;5.3617,-.3177,-.6623;6.3281,-1.0934,1.466;4.8943,-2.1652,3.1736;1.8365,-4.3959,1.1588;.2817,-2.0035,4.3504;-.3599,-5.4749,.8987;-1.9199,-3.106,4.1013;-2.2477,-4.8435,2.3692; 0.000000 2.993801 0.000000 3.012206 2.148787 0.000000 3.877644 2.153742 2.155438 0.000000 6.562051 7.774640 7.227928 6.452609 0.000000 5.591160 6.027343 5.583876 4.429173 2.241149 0.000000 9.847427 10.262704 10.624989 9.054737 5.046505 5.523118 0.000000 9.324209 10.678821 9.696401 9.181463 3.309725 5.062572 6.720023 0.000000 4.420373 5.609053 5.975040 5.098763 3.520084 3.187930 5.521357 6.776569 0.000000 3.121258 4.637384 4.676664 4.199210 3.732688 3.088109 6.810891 6.850172 1.502911 0.000000 4.534946 6.004444 5.816124 5.180914 2.300274 2.407603 5.765778 5.463230 1.516536 1.517703 0.000000 5.236586 5.629285 6.278623 4.911362 4.042172 3.179293 4.807722 7.310395 1.509391 2.614237 2.632817 0.000000 4.974748 6.528261 7.065259 6.383754 4.410517 4.601061 5.796639 7.439772 1.508799 2.564020 2.560791 2.518790 0.000000 2.700599 3.394110 3.402241 2.736126 4.441305 3.037343 7.456880 7.483120 2.591283 1.465539 2.631232 3.036278 3.830799 0.000000 5.462841 6.456035 6.035917 5.152060 1.350820 1.198838 5.305138 4.546041 2.604126 2.637641 1.474935 3.053991 3.825933 3.148709 0.000000 1.725811 2.334766 2.340520 2.345125 5.650510 4.233896 8.753484 8.544113 3.723699 2.469962 3.815133 4.185911 4.736118 1.327970 4.397024 0.000000 7.717099 8.625493 7.966521 7.045129 1.411311 2.669659 4.950532 2.613802 4.735848 4.973455 3.625704 4.946270 5.694259 5.442863 2.363145 6.641063 0.000000 2.679756 1.335159 1.333446 1.333112 6.688165 4.938560 9.611830 9.460793 4.994758 3.867252 5.099311 5.133958 6.095737 2.496145 5.399377 1.498456 7.486448 0.000000 8.650268 9.314904 8.927302 7.710926 2.441222 3.356999 3.663744 3.445817 5.106125 5.713266 4.369763 4.956236 5.958016 6.197179 3.199719 7.476953 1.518840 8.282682 0.000000 8.546502 9.737851 8.878400 8.206223 2.298743 3.974541 5.864165 1.148355 5.812592 5.946394 4.551445 6.239657 6.588969 6.528725 3.507357 7.648609 1.465731 8.545881 2.451215 0.000000 8.504184 9.172566 9.092644 7.761140 2.786049 3.608082 2.420072 4.493848 4.496632 5.430093 4.135444 4.192375 5.152641 6.059451 3.306111 7.384527 2.531703 8.280101 1.386237 3.527949 0.000000 9.868614 10.329568 9.870268 8.576070 3.712784 4.386585 4.128866 3.746074 6.437619 7.010017 5.711973 6.149253 7.318543 7.358955 4.450037 8.607401 2.496415 9.277119 1.388085 2.998810 2.408799 0.000000 9.621783 10.078352 10.175100 8.670913 4.177132 4.772668 1.358907 5.542630 5.461938 6.554046 5.361312 4.887251 5.982033 7.133784 4.609870 8.454721 3.802268 9.279392 2.397127 4.680135 1.391139 2.772483 0.000000 10.836458 11.134287 10.869337 9.402173 4.836551 5.379718 3.604005 4.953402 7.133961 7.902137 6.642877 6.632459 7.911389 8.257419 5.480300 9.532864 3.774705 10.172116 2.395428 4.292176 2.774119 1.384689 2.393273 0.000000 10.734529 11.027218 11.017367 9.453648 5.032127 5.550865 2.331303 5.739841 6.725335 7.714154 6.505492 6.095090 7.338686 8.167592 5.555957 9.473624 4.293533 10.181802 2.775141 4.994758 2.413001 2.406059 1.387818 1.383893 0.000000 9.279320 9.944897 10.423075 8.985972 5.002126 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2807,1.2419,1.0806;-6.001,.279,-1.7423;-6.2066,-1.3384,-.308;-4.596,-1.3799,-1.7683;.7836,-1.557,1.5183;-.6447,-1.7311,-.2261;3.984,.7715,-1.6144;2.7362,-3.8044,3.0293;-.8842,1.3742,.4103;-2.1551,.7175,.9196;-.7894,.1344,1.3043;-.5161,1.2927,-1.0592;-.479,2.6827,1.0634;-3.0813,.0152,.0203;-.2734,-1.137,.7559;-4.4052,.1699,.0062;1.5287,-2.6716,.9988;-5.3027,-.5695,-.9541;2.5368,-2.2485,-.0684;2.195,-3.2912,2.1515;2.7969,-.8994,-.2928;3.1861,-3.2308,-.8143;3.7164,-.5358,-1.2764;4.1062,-2.852,-1.7895;4.3772,-1.5083,-2.0252;3.7059,1.8138,-.7478;4.1337,1.8085,.5798;3.0506,2.9197,-1.2828;3.8833,2.9224,1.378;2.8173,4.0331,-.4781;3.2267,4.0368,.8546;-2.6346,1.2402,1.7385;-.4713,.3177,2.3227;.5526,1.486,-1.1825;-.7385,.326,-1.5066;-1.0621,2.0617,-1.613;-.9571,3.5222,.5495;-.7698,2.7208,2.116;.6035,2.822,1.0001;-2.6655,-.6862,-.6905;.8336,-3.3972,.5656;2.2908,-.1406,.2853;2.9807,-4.2801,-.6348;4.6151,-3.61,-2.3732;5.0836,-1.1956,-2.7839;4.6538,.9451,.9756;2.7426,2.8944,-2.3209;4.2134,2.921,2.4105;2.3096,4.8957,-.8942;3.04,4.9017,1.48; 0.1882554 0.0757408 0.0642174 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= 814 814 814 814 814 MxSgAt= 50 MxSgA2= 50. 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= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 806 797 800 802 806 MxSgAt= 50 MxSgA2= 50. 1 1.16283039e+00 1.68319761e+00 -1.97948445e-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 48 49 50 17 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011680903 -0.004292260 -0.007546228 -0.012127323 0.006721844 0.009009042 0.001117897 0.010105748 -0.012787502 0.011651228 0.004085979 0.007285874 -0.005328129 -0.010833878 -0.005273850 0.003154497 0.012460882 0.006291406 0.003871649 0.000494810 0.011230400 0.003794984 -0.003969238 -0.006196265 -0.001366969 -0.003045218 0.005921580 -0.006416632 0.005517370 -0.004505582 0.004944725 -0.004672070 -0.005828323 0.002193853 0.001350582 0.004140299 -0.002262013 -0.004039067 0.000034881 0.004385308 -0.000844007 0.002055936 -0.009301724 -0.000949747 -0.000737918 0.003767524 -0.000469364 0.001891767 0.010817839 0.001492997 -0.002032479 0.001491102 -0.011503657 -0.000886413 -0.000001673 0.001255271 0.000499626 -0.001534010 0.003044164 0.001780102 -0.005874039 -0.000124376 -0.001235425 0.003783049 0.002608793 -0.003263822 0.004570920 0.001644876 -0.004979814 0.005139218 0.000651636 0.001134091 0.003145811 -0.001017095 0.004238932 -0.006842273 -0.001993821 -0.001624945 0.003676710 -0.002660994 -0.003171969 -0.000120835 0.003029609 0.004213515 -0.000718824 -0.003677648 -0.003648476 -0.003891515 0.001295029 0.003019629 -0.004588522 -0.002264668 -0.000411547 0.000127865 0.000040939 0.000406014 0.001532581 0.000273268 0.000478794 0.000551476 -0.001397190 0.000464056 0.001127654 0.000903208 -0.001954637 -0.001782064 0.000196841 0.000859708 -0.001422039 0.000589075 0.001410898 -0.000380534 -0.000305648 -0.001556474 0.001060721 -0.000999316 0.000909032 0.000860878 0.000317488 -0.000053821 -0.002228004 0.000072097 0.000427537 0.000573032 0.000450335 -0.000235736 0.000215451 0.000462665 -0.000910598 0.001550137 0.000246394 0.000328146 -0.000951847 -0.000749733 0.001055946 0.001053990 0.001109138 0.000222416 0.001377757 0.000708637 0.000017172 -0.000207673 -0.001103027 -0.001075482 -0.001183655 0.000432359 0.000846874 -0.001326657 -0.000650011 -0.000256369 0.012787502 0.004186207 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.47519271859 -1928.47519720982 -0.000004491225 -1928.47519713211 0.000000077707 -1928.47519727201 -0.000000139904 -1928.47519727468 -0.000000002666 -1928.47519727575 -0.000000001069 -1928.47519727567 0.000000000082 -1928.47519727570 -0.000000000029 -1928.47519727591 -0.000000000210 -1928.47519727590 0.000000000008 -1928.47519728 10 1.921750224468e+03 -1.093672601714e+04 3.881829088594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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) PT473131.200S 2024-09-21T05:45:12.000 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 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H 0.403403 -0.067120 -0.061099 -0.150156 0.211310 -0.156830 0.046041 -0.251921 0.094572 -0.174979 -0.034182 -0.761105 -0.393888 -0.055538 -0.916860 -0.311079 0.969442 0.463127 0.472122 -0.563620 0.963311 -0.343045 -1.125251 -0.146524 -0.502578 -0.313229 -0.178550 0.034479 0.000833 0.022228 -0.204657 0.172785 0.188037 0.200790 0.161838 0.158087 0.153816 0.139621 0.194404 0.190431 0.232006 0.167766 0.126759 0.135370 0.133946 0.144881 0.138162 0.132080 0.129168 0.131396 -0.00000 -101.57687 -24.72562 -24.71930 -24.71926 -19.20529 -19.18688 -19.14631 -14.33457 -10.44559 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23380 -10.22968 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1.67743 1.68229 1.69070 1.69384 1.69852 1.70318 1.70591 1.71262 1.72014 1.72822 1.74163 1.74583 1.75091 1.75645 1.75925 1.77223 1.77301 1.77672 1.78761 1.79055 1.80023 1.81494 1.82094 1.82273 1.82631 1.83519 1.84362 1.85524 1.86416 1.87835 1.88445 1.88989 1.90206 1.90321 1.90958 1.91458 1.91979 1.92681 1.92780 1.93179 1.93894 1.94238 1.94542 1.95262 1.96355 1.97016 1.97733 1.98240 1.99309 1.99797 2.00282 2.00678 2.01228 2.01898 2.03648 2.03938 2.05064 2.05840 2.06825 2.07258 2.07473 2.08578 2.08945 2.09138 2.09617 2.10177 2.10752 2.12061 2.13226 2.14745 2.17533 2.17963 2.18673 2.19171 2.20950 2.22701 2.22861 2.25529 2.26115 2.26674 2.28907 2.31462 2.32333 2.33123 2.33976 2.35525 2.36640 2.38878 2.39585 2.39986 2.40951 2.42100 2.42631 2.43506 2.43957 2.45930 2.47029 2.47818 2.49006 2.50003 2.50883 2.51734 2.53287 2.55030 2.57813 2.58679 2.59492 2.60585 2.61138 2.61766 2.63415 2.63803 2.64649 2.66388 2.66449 2.68097 2.68396 2.69824 2.70289 2.70630 2.71742 2.72173 2.72699 2.73419 2.74144 2.74600 2.74853 2.75381 2.76294 2.76908 2.77188 2.77545 2.78098 2.79682 2.80137 2.81628 2.82398 2.83354 2.84022 2.84189 2.84741 2.85003 2.85756 2.86427 2.86775 2.87887 2.88659 2.88812 2.89740 2.90253 2.90924 2.91600 2.92313 2.93221 2.94386 2.95773 2.96136 2.97184 2.98486 2.99380 2.99615 3.02665 3.03156 3.04625 3.06010 3.06167 3.07305 3.07680 3.08451 3.10977 3.11282 3.12059 3.12601 3.14348 3.16643 3.16800 3.18868 3.20290 3.21250 3.22423 3.25692 3.26451 3.27543 3.32166 3.33860 3.34706 3.36653 3.36996 3.38710 3.41666 3.42035 3.45010 3.50045 3.52513 3.53061 3.53830 3.55467 3.60115 3.60841 3.61019 3.63508 3.66432 3.67477 3.70307 3.70359 3.72199 3.73878 3.74326 3.75793 3.76283 3.77475 3.78187 3.79489 3.81239 3.82571 3.85337 3.88248 3.90707 3.92228 3.92749 3.97000 3.97310 4.00878 4.01973 4.02170 4.02630 4.05931 4.09266 4.10571 4.12183 4.13238 4.13778 4.16002 4.16341 4.16820 4.18137 4.19520 4.25669 4.29673 4.30646 4.52921 4.53522 4.62883 4.68979 4.82174 4.84392 4.91071 4.92685 5.11225 5.12134 5.14153 5.28360 5.41451 5.42653 5.65529 5.88958 5.89205 6.29988 6.33919 6.35905 6.37075 6.38559 6.40883 6.46020 6.72328 6.75733 9.79808 23.46930 23.59440 23.60969 23.62462 23.74787 23.77774 23.85295 23.87394 23.93234 23.93529 23.95091 23.95303 23.96839 23.98785 23.99574 24.05612 24.05920 24.07616 24.08531 24.17162 24.17593 24.19402 24.35075 25.86217 26.16096 26.61235 35.88057 49.91834 49.97006 50.01912 66.73716 66.75782 66.81175 215.79619 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 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H 0.405200 -0.073904 -0.070155 -0.147667 0.185957 -0.145258 0.041793 -0.236000 0.165719 -0.306078 -0.076511 -0.746731 -0.414852 0.037104 -0.880834 -0.279079 1.038730 0.403817 0.451261 -0.600835 1.030398 -0.379037 -1.132709 -0.097557 -0.592918 -0.320933 -0.125322 0.099441 -0.065525 -0.055009 -0.160694 0.175087 0.188133 0.191173 0.164208 0.156412 0.154517 0.139151 0.199737 0.196173 0.224957 0.172159 0.124837 0.137406 0.136492 0.149986 0.141181 0.134267 0.131152 0.131158 -0.00000 1.16195195e+00 1.61314780e+00 -2.96965051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9534 4.1002 -0.7548 5.1092 -214.3372 -182.1620 -194.0781 0.6357 -14.5045 15.8682 -17.4781 14.6971 2.7810 0.6357 -14.5045 15.8682 9.0134 35.3307 -57.8469 -46.9563 6.5510 -13.3994 -55.7204 55.2889 -59.2675 66.0120 -14783.5013 -5186.6872 -2149.5530 -98.5880 -162.8100 149.1668 286.4169 -69.9611 223.6535 -3312.6981 -2667.8996 -1369.4011 290.4211 -174.1404 154.5352 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1928.4751973 3.165E-9 9.068E-7 7.9141559,-6.7377145,-1.1764414,17.444605,6.1108574,-2.3659112 C01 [X(C23H19Cl1F3N1O3)] -0.4326292 -1.3924057 1.3836924 -0.000000086 -0.000000234 -0.000000587 -0.000001311 0.000000898 0.000000396 -0.000000293 0.000000568 -0.000001623 0.000000724 0.000000387 0.000000041 0.000001918 0.000000123 0.000000737 0.000001000 0.000000017 0.000000467 0.000000245 -0.000000091 0.000000098 0.000000519 0.000000113 0.000000626 -0.000003888 -0.000004316 0.000000662 0.000000655 0.000001391 0.000000089 0.000003014 0.000000911 -0.000000339 0.000001028 0.000002389 -0.000000442 0.000001309 0.000000807 -0.000000764 0.000000072 -0.000000737 -0.000000331 -0.000002633 -0.000000499 -0.000001272 0.000000213 0.000001805 -0.000000652 -0.000001068 0.000000491 -0.000001118 -0.000000200 -0.000004479 -0.000001088 0.000000191 -0.000000132 0.000001742 0.000000692 -0.000000430 -0.000000054 0.000000259 0.000000424 -0.000000908 0.000000078 0.000000655 0.000000219 -0.000000379 0.000000363 0.000000806 -0.000000445 0.000000114 0.000000198 0.000000016 0.000000530 0.000000560 0.000000419 -0.000000336 -0.000000112 -0.000000050 -0.000000104 0.000000612 -0.000001620 -0.000000186 0.000000557 -0.000000381 0.000000166 0.000000421 0.000000044 0.000000596 0.000000070 0.000000439 -0.000000269 -0.000000247 0.000000062 -0.000000367 -0.000000350 0.000000205 -0.000000282 0.000000122 -0.000000489 -0.000000280 -0.000000062 -0.000000320 -0.000000707 -0.000000099 -0.000000508 0.000000280 -0.000000299 0.000000139 -0.000000277 -0.000000274 0.000000077 -0.000000133 -0.000000066 0.000000199 -0.000000371 -0.000000255 -0.000000274 -0.000000006 -0.000000007 0.000000340 -0.000000222 0.000000712 0.000000264 0.000000466 0.000000007 0.000000010 0.000000171 0.000000385 -0.000000081 0.000000377 0.000000727 -0.000000279 0.000000310 0.000000507 0.000000062 0.000000104 0.000000370 0.000000104 0.000000201 -0.000000080 0.000000251 -0.000000028 0.000000168 -0.000000284 -0.000000118 -0.000000159 0.000000038 -0.000000054 -0.000000111 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4284,2.6263,-1.7997;-3.5128,5.0661,-.1799;-2.7422,5.1628,-2.2077;-1.3889,4.7839,-.5484;1.3266,-.7899,-1.7026;.9682,1.2484,-.7915;2.2496,-2.4746,2.9652;3.8871,-2.0273,-3.4518;-1.6643,-.272,.138;-2.0678,.669,-.9833;-.8716,-.2726,-1.1724;-1.0455,.2744,1.4108;-2.5476,-1.4845,.3673;-1.9079,2.1256,-.8711;.5287,.1986,-1.1916;-2.8384,3.0277,-1.1826;2.7436,-.5692,-1.5996;-2.6191,4.5119,-1.03;3.2865,-.9215,-.2155;3.3631,-1.3932,-2.6453;2.4801,-1.5814,.7077;4.5955,-.569,.1086;2.9943,-1.8877,1.9674;5.0967,-.8868,1.3691;4.3037,-1.5462,2.3022;1.0973,-3.1871,2.6836;1.0671,-4.199,1.7241;-.0209,-2.9108,3.4658;-.1067,-4.9267,1.5417;-1.1853,-3.6542,3.2832;-1.2347,-4.6593,2.3183;-2.9418,.3552,-1.5414;-1.0422,-1.1234,-1.8196;-.504,-.5215,1.9285;-.3534,1.0957,1.236;-1.8381,.6285,2.0763;-3.3603,-1.2317,1.0551;-2.9923,-1.8474,-.5626;-1.9704,-2.2987,.8135;-.9627,2.5065,-.5083;2.9591,.4828,-1.8104;1.4656,-1.8514,.4543;5.2197,-.0561,-.6144;6.1135,-.6162,1.6283;4.6742,-1.7944,3.2888;1.9503,-4.4093,1.1338;.0412,-2.126,4.2097;-.1338,-5.713,.7961;-2.0557,-3.4418,3.8933;-2.1426,-5.233,2.1745; Gaussian 16 GINC-HAMILTON23 ALCAMI Optimization Cyhalothrin_gamma CONF16 gas EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4284,2.6263,-1.7997;-3.5128,5.0661,-.1799;-2.7422,5.1628,-2.2077;-1.3889,4.7839,-.5484;1.3266,-.7899,-1.7026;.9682,1.2484,-.7915;2.2496,-2.4746,2.9652;3.8871,-2.0273,-3.4518;-1.6643,-.272,.138;-2.0678,.669,-.9833;-.8716,-.2726,-1.1724;-1.0455,.2745,1.4108;-2.5476,-1.4845,.3673;-1.9079,2.1256,-.8711;.5287,.1986,-1.1916;-2.8384,3.0277,-1.1826;2.7436,-.5692,-1.5996;-2.6191,4.5119,-1.03;3.2865,-.9215,-.2155;3.3631,-1.3932,-2.6453;2.4801,-1.5814,.7077;4.5955,-.569,.1086;2.9943,-1.8877,1.9674;5.0967,-.8868,1.3691;4.3037,-1.5462,2.3022;1.0973,-3.1871,2.6836;1.0671,-4.199,1.7241;-.0209,-2.9108,3.4658;-.1067,-4.9267,1.5417;-1.1853,-3.6542,3.2832;-1.2347,-4.6593,2.3183;-2.9418,.3552,-1.5414;-1.0422,-1.1234,-1.8196;-.504,-.5215,1.9285;-.3534,1.0957,1.236;-1.8381,.6285,2.0763;-3.3603,-1.2317,1.0551;-2.9923,-1.8474,-.5626;-1.9704,-2.2987,.8135;-.9627,2.5065,-.5083;2.9591,.4828,-1.8104;1.4656,-1.8514,.4543;5.2197,-.0561,-.6144;6.1135,-.6162,1.6283;4.6742,-1.7944,3.2888;1.9503,-4.4093,1.1338;.0412,-2.126,4.2097;-.1338,-5.713,.7961;-2.0557,-3.4418,3.8933;-2.1426,-5.233,2.1745; Optimization Cyhalothrin_gamma CONF16 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 48 49 50 35 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 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 1.0078250 3 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 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 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 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 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7522 1.3523 1.3512 1.3488 1.3693 1.4378 1.2063 1.3765 1.3837 1.1519 1.5185 1.5315 1.5171 1.5175 1.534 1.4696 1.0834 1.4776 1.0826 1.0931 1.0882 1.0937 1.0942 1.0927 1.0932 1.3329 1.0817 1.5081 1.5279 1.4685 1.0943 1.3921 1.3938 1.3947 1.08 1.3933 1.0842 1.394 1.3908 1.0836 1.0827 1.3948 1.3923 1.393 1.0829 1.3935 1.0831 1.3954 1.084 1.3942 1.084 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.8968 121.5007 120.3103 116.8765 120.4568 115.4841 113.481 121.9353 114.5367 122.2048 112.8169 114.4644 120.1022 115.4863 123.0134 115.6727 113.0912 109.6977 113.358 109.3601 108.0932 107.8544 108.3225 110.0412 111.9367 110.4476 108.0218 107.917 108.3535 125.2419 118.0129 116.7452 122.6648 109.0802 128.2013 124.1061 113.1415 122.7521 112.3111 106.1774 109.1354 111.4571 109.041 108.6156 106.8769 107.1977 111.7691 107.2908 111.8807 111.5383 120.281 119.0751 120.6436 119.3102 120.4694 120.2201 119.3748 120.3524 120.2724 123.2958 116.0094 120.6264 120.6625 119.8005 119.5368 119.3812 118.9569 121.6594 122.113 116.8884 120.8673 119.1612 119.8832 120.9556 119.4437 118.918 121.6359 120.5455 119.3463 120.105 120.3283 119.5132 120.1577 119.6475 120.1358 120.2162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 43 43 -1 -2 177.9061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7602 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 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 6.7221 -170.8125 80.9916 -156.9521 -40.0495 21.16 -161.8346 50.9046 -133.2282 -1.4579 -146.6395 143.0016 -2.18 3.0443 144.1727 -139.3587 1.7697 -159.749 -38.8234 82.1539 -88.4223 32.5033 153.4806 54.6743 175.5999 -63.4228 -87.8611 32.2673 153.0939 -156.0188 -35.8904 84.9362 58.9688 179.0972 -60.0762 3.0024 -143.2256 145.7484 -0.4795 -132.9528 47.0905 154.4437 -25.513 12.2517 -167.705 124.0012 -53.3575 -164.9844 17.6568 -17.9852 164.656 -0.5209 179.2626 179.4363 -0.7802 59.7491 -60.0697 179.7418 -120.0559 120.1253 -0.0632 9.6639 -170.1165 -109.3404 70.8792 130.7592 -49.0212 -179.7045 0.0964 0.0724 179.8733 179.9731 -0.283 0.1935 179.9374 176.5062 -0.366 -3.2951 179.8326 -0.171 179.9846 -179.9151 0.2406 -176.7029 2.7359 0.3883 179.8271 -0.1172 -179.5403 179.7276 0.3045 176.4863 -3.4636 0.7809 -179.169 -176.0898 3.3542 -0.1679 179.2761 -0.7288 179.9308 179.2205 -0.1199 -0.506 179.8392 -179.9344 0.4108 0.0682 -179.6747 179.4036 -0.3393 0.5558 -179.7015 -179.7916 -0.0489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00103 0.00182 0.00237 0.00275 0.00302 0.00396 0.01497 0.01540 0.01727 0.01729 0.01763 0.01807 0.01863 0.01883 0.01940 0.01983 0.02050 0.02121 0.02146 0.02277 0.02305 0.02334 0.02375 0.02503 0.02549 0.02577 0.02647 0.02854 0.02952 0.02995 0.03013 0.03129 0.03225 0.03591 0.03996 0.04448 0.04515 0.04588 0.04771 0.04810 0.05523 0.06248 0.06349 0.06714 0.07241 0.07280 0.08410 0.09245 0.10793 0.10912 0.11120 0.11198 0.11458 0.11813 0.11906 0.12206 0.12211 0.12300 0.12319 0.12433 0.12499 0.12626 0.12862 0.13803 0.14151 0.14794 0.15314 0.15859 0.16007 0.16680 0.17131 0.17672 0.18058 0.18352 0.18564 0.18961 0.19173 0.19390 0.19639 0.20203 0.20508 0.21397 0.21753 0.22335 0.22692 0.23485 0.23526 0.24183 0.24947 0.25917 0.25962 0.26306 0.27899 0.29466 0.29656 0.30229 0.30595 0.30954 0.31887 0.32755 0.32952 0.33075 0.33169 0.33331 0.33763 0.33870 0.34104 0.34421 0.34686 0.35103 0.35449 0.35476 0.35500 0.35562 0.35601 0.35656 0.35708 0.35805 0.35956 0.36053 0.36135 0.36241 0.36468 0.37003 0.39191 0.39551 0.40095 0.41002 0.43370 0.43733 0.45352 0.46210 0.46324 0.46619 0.46660 0.49670 0.50908 0.50946 0.51995 0.62491 0.85555 1.11040 1.25388 Angle between quadratic step and forces= 80.48 degrees. 1 2 0.00008508 0.00000002 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A83 A84 A85 A86 A87 A88 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 D110 D111 D112 D113 D114 D115 3.31122 2.55545 2.55331 2.54890 2.58754 2.71707 2.27962 2.60123 2.61488 2.17680 2.86950 2.89408 2.86687 2.86770 2.89886 2.77715 2.04741 2.79229 2.04573 2.06563 2.05631 2.06685 2.06782 2.06499 2.06590 2.51880 2.04421 2.84983 2.88727 2.77505 2.06788 2.63071 2.63397 2.63552 2.04082 2.63293 2.04879 2.63426 2.62826 2.04773 2.04608 2.63584 2.63116 2.63244 2.04642 2.63330 2.04670 2.63687 2.04841 2.63458 2.04839 2.04765 2.02278 2.12059 2.09981 2.03988 2.10237 2.01558 1.98062 2.12817 1.99904 2.13288 1.96903 1.99778 2.09618 2.01562 2.14699 2.01887 1.97381 1.91459 1.97847 1.90869 1.88658 1.88241 1.89058 1.92058 1.95366 1.92767 1.88534 1.88351 1.89112 2.18588 2.05971 2.03759 2.14090 1.90381 2.23754 2.16606 1.97469 2.14243 1.96020 1.85315 1.90477 1.94529 1.90313 1.89570 1.86535 1.87095 1.95074 1.87258 1.95269 1.94671 2.09930 2.07825 2.10563 2.08236 2.10259 2.09824 2.08348 2.10054 2.09915 2.15192 2.02475 2.10533 2.10596 2.09091 2.08631 2.08360 2.07619 2.12336 2.13127 2.04009 2.10953 2.07976 2.09236 2.11107 2.08469 2.07551 2.12295 2.10392 2.08299 2.09623 2.10012 2.08590 2.09715 2.08824 2.09677 2.09817 3.10505 3.13741 0.11732 -2.98124 1.41357 -2.73933 -0.69900 0.36931 -2.82455 0.88845 -2.32527 -0.02545 -2.55934 2.49585 -0.03805 0.05313 2.51629 -2.43227 0.03089 -2.78815 -0.67760 1.43386 -1.54326 0.56729 2.67874 0.95425 3.06480 -1.10694 -1.53346 0.56317 2.67199 -2.72304 -0.62641 1.48242 1.02920 3.12584 -1.04853 0.05240 -2.49976 2.54379 -0.00837 -2.32046 0.82188 2.69555 -0.44529 0.21383 -2.92700 2.16423 -0.93126 -2.87952 0.30817 -0.31390 2.87379 -0.00909 3.12872 3.13175 -0.01362 1.04282 -1.04841 3.13709 -2.09537 2.09658 -0.00110 0.16867 -2.96909 -1.90835 1.23708 2.28218 -0.85558 -3.13643 0.00168 0.00126 3.13938 3.14112 -0.00494 0.00338 3.14050 3.08062 -0.00639 -0.05751 3.13867 -0.00299 3.14132 -3.14011 0.00420 -3.08405 0.04775 0.00678 3.13858 -0.00204 -3.13357 3.13684 0.00531 3.08027 -0.06045 0.01363 -3.12709 -3.07335 0.05854 -0.00293 3.12896 -0.01272 3.14039 3.12799 -0.00209 -0.00883 3.13879 -3.14045 0.00717 0.00119 -3.13592 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-0.00006 -0.00006 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00011 0.00013 0.00012 0.00014 0.00012 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.31122 2.55546 2.55331 2.54890 2.58754 2.71706 2.27962 2.60123 2.61488 2.17680 2.86950 2.89408 2.86687 2.86769 2.89887 2.77715 2.04741 2.79229 2.04573 2.06563 2.05631 2.06685 2.06782 2.06499 2.06590 2.51880 2.04421 2.84983 2.88728 2.77505 2.06788 2.63071 2.63397 2.63552 2.04082 2.63294 2.04879 2.63426 2.62826 2.04773 2.04608 2.63584 2.63116 2.63244 2.04642 2.63329 2.04670 2.63687 2.04841 2.63458 2.04839 2.04765 2.02278 2.12060 2.09979 2.03989 2.10236 2.01558 1.98062 2.12817 1.99905 2.13287 1.96902 1.99778 2.09619 2.01561 2.14699 2.01886 1.97381 1.91458 1.97847 1.90869 1.88658 1.88242 1.89059 1.92058 1.95366 1.92767 1.88534 1.88351 1.89112 2.18588 2.05971 2.03759 2.14090 1.90381 2.23754 2.16606 1.97469 2.14243 1.96020 1.85315 1.90478 1.94529 1.90312 1.89570 1.86535 1.87095 1.95074 1.87258 1.95269 1.94671 2.09930 2.07825 2.10563 2.08235 2.10258 2.09824 2.08348 2.10055 2.09915 2.15193 2.02474 2.10532 2.10596 2.09091 2.08631 2.08360 2.07619 2.12336 2.13127 2.04009 2.10953 2.07976 2.09235 2.11108 2.08469 2.07551 2.12295 2.10392 2.08299 2.09623 2.10012 2.08590 2.09715 2.08825 2.09676 2.09817 3.10504 3.13741 0.11733 -2.98123 1.41352 -2.73939 -0.69905 0.36915 -2.82470 0.88859 -2.32514 -0.02544 -2.55935 2.49586 -0.03804 0.05315 2.51631 -2.43225 0.03091 -2.78825 -0.67770 1.43375 -1.54337 0.56717 2.67863 0.95413 3.06468 -1.10705 -1.53354 0.56310 2.67192 -2.72311 -0.62648 1.48234 1.02913 3.12577 -1.04860 0.05239 -2.49977 2.54377 -0.00838 -2.32053 0.82182 2.69549 -0.44535 0.21377 -2.92706 2.16424 -0.93125 -2.87951 0.30819 -0.31389 2.87380 -0.00909 3.12872 3.13176 -0.01362 1.04282 -1.04841 3.13709 -2.09537 2.09659 -0.00110 0.16880 -2.96898 -1.90821 1.23719 2.28231 -0.85546 -3.13645 0.00166 0.00127 3.13937 3.14114 -0.00492 0.00338 3.14050 3.08062 -0.00639 -0.05749 3.13868 -0.00299 3.14132 -3.14012 0.00420 -3.08406 0.04774 0.00678 3.13858 -0.00204 -3.13357 3.13683 0.00531 3.08026 -0.06046 0.01363 -3.12709 -3.07334 0.05854 -0.00293 3.12895 -0.01272 3.14039 3.12799 -0.00209 -0.00883 3.13878 -3.14044 0.00717 0.00119 -3.13592 3.13118 -0.00592 0.00970 -3.13638 -3.13795 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000462 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.805043e-10 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 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7522 1.3523 1.3512 1.3488 1.3693 1.4378 1.2063 1.3765 1.3837 1.1519 1.5185 1.5315 1.5171 1.5175 1.534 1.4696 1.0834 1.4776 1.0826 1.0931 1.0882 1.0937 1.0942 1.0927 1.0932 1.3329 1.0817 1.5081 1.5279 1.4685 1.0943 1.3921 1.3938 1.3947 1.08 1.3933 1.0842 1.394 1.3908 1.0836 1.0827 1.3948 1.3923 1.393 1.0829 1.3935 1.0831 1.3954 1.084 1.3942 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.8968 121.5007 120.3103 116.8765 120.4568 115.4841 113.481 121.9353 114.5367 122.2048 112.8169 114.4644 120.1022 115.4863 123.0134 115.6727 113.0912 109.6977 113.358 109.3601 108.0932 107.8544 108.3225 110.0412 111.9367 110.4476 108.0218 107.917 108.3535 125.2419 118.0129 116.7452 122.6648 109.0802 128.2013 124.1061 113.1415 122.7521 112.3111 106.1774 109.1354 111.4571 109.041 108.6156 106.8769 107.1977 111.7691 107.2908 111.8807 111.5383 120.281 119.0751 120.6436 119.3102 120.4694 120.2201 119.3748 120.3524 120.2724 123.2958 116.0094 120.6264 120.6625 119.8005 119.5368 119.3812 118.9569 121.6594 122.113 116.8884 120.8673 119.1612 119.8832 120.9556 119.4437 118.918 121.6359 120.5455 119.3463 120.105 120.3283 119.5132 120.1577 119.6475 120.1358 120.2162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 43 -1 177.9061 -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 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 6.7221 -170.8125 80.9916 -156.9521 -40.0495 21.16 -161.8346 50.9046 -133.2282 -1.4579 -146.6395 143.0016 -2.18 3.0443 144.1727 -139.3587 1.7697 -159.749 -38.8234 82.1539 -88.4223 32.5033 153.4806 54.6743 175.5999 -63.4228 -87.8611 32.2673 153.0939 -156.0188 -35.8904 84.9362 58.9688 179.0972 -60.0762 3.0024 -143.2256 145.7484 -0.4795 -132.9528 47.0905 154.4437 -25.513 12.2517 -167.705 124.0012 -53.3575 -164.9844 17.6568 -17.9852 164.656 -0.5209 179.2626 179.4363 -0.7802 59.7491 -60.0697 179.7418 -120.0559 120.1253 -0.0632 9.6639 -170.1165 -109.3404 70.8792 130.7592 -49.0212 -179.7045 0.0964 0.0724 179.8733 179.9731 -0.283 0.1935 179.9374 176.5062 -0.366 -3.2951 179.8326 -0.171 179.9846 -179.9151 0.2406 -176.7029 2.7359 0.3883 179.8271 -0.1172 -179.5403 179.7276 0.3045 176.4863 -3.4636 0.7809 -179.169 -176.0898 3.3542 -0.1679 179.2761 -0.7288 179.9308 179.2205 -0.1199 -0.506 179.8392 -179.9344 0.4108 0.0682 -179.6747 179.4036 -0.3393 0.5558 -179.7015 -179.7916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3204.7319593939 50 50 50 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 -0.0604525951 0.000000 3.068356 0.000000 3.073025 2.171452 0.000000 3.931839 2.174073 2.174460 0.000000 6.693335 7.748047 7.228102 6.306582 0.000000 5.660254 5.918514 5.576336 4.256119 2.261221 0.000000 9.660192 9.997986 10.488427 8.847005 5.047613 5.441999 0.000000 9.671291 10.760166 9.858657 9.091607 3.338715 5.131017 6.637776 0.000000 4.449218 5.658120 6.016789 5.109712 3.549864 3.178903 5.306859 6.840019 0.000000 3.173346 4.697702 4.706175 4.193085 3.764017 3.096684 6.641751 6.987441 1.518471 0.000000 4.631215 6.038480 5.840778 5.121006 2.319702 2.417281 5.631195 5.560606 1.531479 1.534013 0.000000 5.223260 5.619442 6.314135 4.928619 4.056251 3.139044 4.564122 7.298909 1.517081 2.632966 2.646195 0.000000 5.013205 6.643953 7.131283 6.439998 4.447074 4.601299 5.544568 7.502391 1.517523 2.586899 2.578410 2.537521 0.000000 2.732409 3.420612 3.421579 2.727624 4.433218 3.007912 7.291352 7.582090 2.612719 1.469605 2.629805 3.062291 3.869847 0.000000 5.553089 6.407073 6.031143 5.011533 1.369268 1.206325 5.233240 4.619724 2.607433 2.646976 1.477617 3.042478 3.837552 3.122972 0.000000 1.752223 2.369726 2.370366 2.363706 5.673756 4.220016 8.565441 8.714005 3.743097 2.489363 3.841897 4.185737 4.779843 1.332890 4.397835 0.000000 7.854304 8.539086 7.957407 6.843824 1.437810 2.666243 4.971147 2.619969 4.747372 5.006285 3.652493 4.912450 5.718725 5.424869 2.379474 6.653582 0.000000 2.724252 1.352288 1.351154 1.348818 6.643090 4.855549 9.406275 9.537139 5.016223 3.882553 5.095666 5.137144 6.157525 2.495154 5.342255 1.508067 7.409542 0.000000 8.638099 9.060034 8.793933 7.383869 2.463671 3.227194 3.688432 3.472295 5.005708 5.638050 4.315850 4.779314 5.890095 6.057743 3.132538 7.351549 1.527879 8.066107 0.000000 8.808000 9.750961 8.969328 8.070659 2.323855 4.018810 5.821349 1.151912 5.854867 6.042383 4.621565 6.218538 6.634868 6.581320 3.561090 7.755187 1.468493 8.559654 2.476365 0.000000 8.468742 8.994053 9.014237 7.554047 2.786785 3.541327 2.438773 4.413563 4.383494 5.348563 4.059749 4.045842 5.040141 5.957254 3.253252 7.287179 2.533259 8.133297 1.392111 3.472435 0.000000 9.761270 9.878393 9.594815 8.055894 3.743582 4.155752 4.158770 3.912086 6.266890 6.864694 5.622979 5.850507 7.206161 7.107344 4.338005 8.358534 2.519324 8.897334 1.393837 3.127611 2.420487 0.000000 9.469075 9.762620 10.002399 8.369643 4.177877 4.642324 1.376513 5.494010 5.259194 6.392785 5.235611 4.615696 5.782306 6.942233 4.517836 8.252444 3.811095 9.024951 2.404980 4.653792 1.394657 2.785333 0.000000 10.635374 10.581134 10.528041 8.825864 4.863970 5.125600 3.629744 5.099529 6.899611 7.699632 6.515930 6.251181 7.732806 7.947153 5.348083 9.208652 3.801439 9.717800 2.406083 4.402014 2.786879 1.393289 2.404161 0.000000 10.511162 10.534759 10.723536 8.977795 5.047053 5.339086 2.349659 5.789061 6.474844 7.503132 6.362242 5.720422 7.119499 7.882591 5.431503 9.169108 4.314156 9.784145 2.786347 5.038451 2.422626 2.419115 1.393991 1.390817 0.000000 9.188506 9.877662 10.410904 8.953372 5.003736 5.636124 1.383732 6.838960 4.754333 6.191383 5.219110 4.265421 4.642088 7.063387 5.177194 8.310244 5.282940 9.320811 4.281383 6.062147 2.897358 5.071752 2.408314 4.797367 3.621998 0.000000 9.444663 10.509172 10.844907 9.585775 4.840527 6.000918 2.431516 6.281588 5.039507 6.391741 5.250148 4.957088 4.719625 7.455551 5.303730 8.713538 5.199301 9.851540 4.407873 5.677651 3.143451 5.313778 3.019161 5.228255 4.224563 1.394827 0.000000 8.821042 9.440112 10.236056 8.785954 5.746844 6.033354 2.365589 7.994183 4.553882 6.066238 5.403367 3.926646 4.244876 6.909029 5.626908 8.050544 6.227704 9.058703 5.333715 7.148522 3.953467 6.169813 3.519026 5.889233 4.681699 1.392348 2.424243 0.000000 9.321522 10.696866 11.081629 10.015388 5.449121 6.688097 3.686603 7.020867 5.105150 6.444681 5.441704 5.286841 4.380197 7.668186 5.843265 8.840634 6.081137 10.100221 5.535609 6.485121 4.310232 6.569171 4.362649 6.589854 5.608671 2.404086 1.393028 2.788083 0.000000 8.706181 9.667162 10.502979 9.269469 6.274659 6.728676 3.645667 8.586977 4.643299 6.137712 5.602244 4.354237 3.881422 7.154433 6.148615 8.205073 6.985352 9.345859 6.301211 7.806898 4.936082 7.281086 4.724485 7.126428 5.961108 2.405807 2.793006 1.393480 2.411504 0.000000 8.957543 10.296355 10.919284 9.869913 6.140038 7.030216 4.163146 8.151994 4.917949 6.323410 5.617797 5.020087 3.950856 7.527300 6.247277 8.597560 6.921442 9.861014 6.390044 7.513023 5.086019 7.456881 5.068482 7.431027 6.353386 2.781934 2.421437 2.418149 1.395373 1.394159 0.000000 2.726631 4.936844 4.857605 4.796894 4.422318 4.080194 7.434265 7.480662 2.201366 1.083443 2.194553 3.509706 2.680173 2.156934 3.491622 2.698433 5.760422 4.200447 6.494603 6.635396 6.181112 7.770936 7.251167 8.638956 8.419358 6.834685 6.890226 6.653628 6.741129 6.514387 6.554168 0.000000 5.052460 6.863189 6.523588 6.052444 2.395077 3.274769 5.962915 5.270625 2.223541 2.228006 1.082555 3.519906 2.679396 3.493566 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1.083960 2.153383 6.688718 6.248160 3.846587 5.527037 4.462777 3.826454 4.824352 3.286220 7.480022 8.548810 5.172596 9.204029 8.935877 6.954912 4.959737 2.495652 4.294756 0.000000 9.098787 10.653319 11.297611 10.407701 6.841680 7.777041 5.246485 8.848169 5.383990 6.694122 6.117402 5.667369 4.181054 7.967428 6.925990 8.943922 7.737625 10.269387 7.333252 8.263692 6.070882 8.451250 6.133681 8.482145 7.427233 3.865503 3.402123 3.400283 2.153922 2.153679 1.083570 6.758348 5.835453 4.994366 6.643408 5.870253 4.329657 4.435764 3.239198 8.275839 8.635790 5.235810 9.422470 9.475086 7.715896 4.302732 4.308663 2.483093 2.484042 0.000000 C23H19ClF3NO3 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 0 0 0 430.6992095999997 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0.1882554 0.0757408 0.0642174 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= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 806 805 805 805 806 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47519727618 -1928.47519727602 0.000000000160 -1928.47519728 2 1.921750224328e+03 -1.093672601720e+04 3.881829088797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15503 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 150 IRICut= 375 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.79% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.95D-14 1.00D-09 XBig12= 3.21D+02 8.12D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.95D-14 1.00D-09 XBig12= 7.97D+01 1.36D+00. 150 vectors produced by pass 2 Test12= 7.95D-14 1.00D-09 XBig12= 1.42D+00 1.02D-01. 150 vectors produced by pass 3 Test12= 7.95D-14 1.00D-09 XBig12= 1.08D-02 6.51D-03. 150 vectors produced by pass 4 Test12= 7.95D-14 1.00D-09 XBig12= 3.81D-05 3.61D-04. 142 vectors produced by pass 5 Test12= 7.95D-14 1.00D-09 XBig12= 6.55D-08 1.66D-05. 61 vectors produced by pass 6 Test12= 7.95D-14 1.00D-09 XBig12= 8.27D-11 5.22D-07. 3 vectors produced by pass 7 Test12= 7.95D-14 1.00D-09 XBig12= 1.02D-13 2.10D-08. 1 vectors produced by pass 8 Test12= 7.95D-14 1.00D-09 XBig12= 1.38D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 957 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.396 -25.009 320.664 -8.115 8.812 254.178 417.919 -39.644 478.805 -5.918 11.444 433.960 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT189404.300S 2024-09-21T12:21:49.000 -101.57687 -24.72562 -24.71930 -24.71926 -19.20529 -19.18688 -19.14631 -14.33457 -10.44559 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23380 -10.22968 -10.22492 -10.22434 -10.22185 -10.21994 -10.20190 -10.20179 -10.20125 -10.20096 -10.19987 -10.19813 -10.19743 -10.19597 -10.19575 -10.18691 -10.18283 -9.49130 -7.25609 -7.24599 -7.24574 -1.32911 -1.24255 -1.23738 -1.14695 -1.10647 -1.06238 -0.93321 -0.92428 -0.90340 -0.89501 -0.88059 -0.82983 -0.80336 -0.78965 -0.77774 -0.77263 -0.76504 -0.75189 -0.73676 -0.71933 -0.69109 -0.66567 -0.64981 -0.64301 -0.63287 -0.61411 -0.61056 -0.60650 -0.59667 -0.58061 -0.57355 -0.56732 -0.55387 -0.53905 -0.53740 -0.51524 -0.50731 -0.50330 -0.50095 -0.49592 -0.49413 -0.48466 -0.48081 -0.47688 -0.47001 -0.46721 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H 0.405200 -0.073904 -0.070155 -0.147667 0.185957 -0.145258 0.041793 -0.236000 0.165719 -0.306078 -0.076511 -0.746731 -0.414852 0.037104 -0.880834 -0.279078 1.038730 0.403817 0.451261 -0.600835 1.030398 -0.379037 -1.132709 -0.097557 -0.592918 -0.320933 -0.125322 0.099441 -0.065525 -0.055009 -0.160694 0.175087 0.188133 0.191173 0.164208 0.156412 0.154517 0.139151 0.199737 0.196173 0.224957 0.172159 0.124837 0.137406 0.136492 0.149986 0.141181 0.134267 0.131152 0.131158 -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 30 31 Cl F F 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 C 0.405200 -0.073904 -0.070155 -0.147667 0.185957 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2753 11.6671 18.1746 25.1615 35.0691 37.8489 46.2190 58.7098 61.3968 73.7013 80.7104 98.2961 104.3753 140.6614 163.0438 167.7897 188.8671 203.7602 210.2028 217.7555 225.1088 238.8353 257.9594 260.5044 277.3761 313.1754 328.0298 330.0271 351.5628 370.6753 380.4215 393.4855 410.4862 423.4844 427.8066 451.4763 463.3026 474.8252 486.2002 500.6614 525.8763 546.4818 565.1760 583.3202 602.3422 622.6772 624.4961 635.0130 649.5676 668.2463 676.8097 704.2606 709.0632 716.2955 748.5094 770.3054 783.8101 792.6381 810.0445 827.6949 846.6855 850.6196 866.5221 898.3099 908.9649 927.9731 934.6957 949.7046 966.0779 977.2084 982.7326 986.5216 991.0969 991.4803 1003.3405 1012.9854 1015.9001 1017.7839 1026.1399 1041.6010 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 0 0 430.6992095999997 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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 Cyhalothrin_gamma CONF16 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 48 49 50 35 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 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 1.0078250 3 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3204.7319593939 50 50 50 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 -0.0604525951 0.000000 3.068356 0.000000 3.073025 2.171452 0.000000 3.931839 2.174073 2.174460 0.000000 6.693335 7.748047 7.228102 6.306582 0.000000 5.660254 5.918514 5.576336 4.256119 2.261221 0.000000 9.660192 9.997986 10.488427 8.847005 5.047613 5.441999 0.000000 9.671291 10.760166 9.858657 9.091607 3.338715 5.131017 6.637776 0.000000 4.449218 5.658120 6.016789 5.109712 3.549864 3.178903 5.306859 6.840019 0.000000 3.173346 4.697702 4.706175 4.193085 3.764017 3.096684 6.641751 6.987441 1.518471 0.000000 4.631215 6.038480 5.840778 5.121006 2.319702 2.417281 5.631195 5.560606 1.531479 1.534013 0.000000 5.223260 5.619442 6.314135 4.928619 4.056251 3.139044 4.564122 7.298909 1.517081 2.632966 2.646195 0.000000 5.013205 6.643953 7.131283 6.439998 4.447074 4.601299 5.544568 7.502391 1.517523 2.586899 2.578410 2.537521 0.000000 2.732409 3.420612 3.421579 2.727624 4.433218 3.007912 7.291352 7.582090 2.612719 1.469605 2.629805 3.062291 3.869847 0.000000 5.553089 6.407073 6.031143 5.011533 1.369268 1.206325 5.233240 4.619724 2.607433 2.646976 1.477617 3.042478 3.837552 3.122972 0.000000 1.752223 2.369726 2.370366 2.363706 5.673756 4.220016 8.565441 8.714005 3.743097 2.489363 3.841897 4.185737 4.779843 1.332890 4.397835 0.000000 7.854304 8.539086 7.957407 6.843824 1.437810 2.666243 4.971147 2.619969 4.747372 5.006285 3.652493 4.912450 5.718725 5.424869 2.379474 6.653582 0.000000 2.724252 1.352288 1.351154 1.348818 6.643090 4.855549 9.406275 9.537139 5.016223 3.882553 5.095666 5.137144 6.157525 2.495154 5.342255 1.508067 7.409542 0.000000 8.638099 9.060034 8.793933 7.383869 2.463671 3.227194 3.688432 3.472295 5.005708 5.638050 4.315850 4.779314 5.890095 6.057743 3.132538 7.351549 1.527879 8.066107 0.000000 8.808000 9.750961 8.969328 8.070659 2.323855 4.018810 5.821349 1.151912 5.854867 6.042383 4.621565 6.218538 6.634868 6.581320 3.561090 7.755187 1.468493 8.559654 2.476365 0.000000 8.468742 8.994053 9.014237 7.554047 2.786785 3.541327 2.438773 4.413563 4.383494 5.348563 4.059749 4.045842 5.040141 5.957254 3.253252 7.287179 2.533259 8.133297 1.392111 3.472435 0.000000 9.761270 9.878393 9.594815 8.055894 3.743582 4.155752 4.158770 3.912086 6.266890 6.864694 5.622979 5.850507 7.206161 7.107344 4.338005 8.358534 2.519324 8.897334 1.393837 3.127611 2.420487 0.000000 9.469075 9.762620 10.002399 8.369643 4.177877 4.642324 1.376513 5.494010 5.259194 6.392785 5.235611 4.615696 5.782306 6.942233 4.517836 8.252444 3.811095 9.024951 2.404980 4.653792 1.394657 2.785333 0.000000 10.635374 10.581134 10.528041 8.825864 4.863970 5.125600 3.629744 5.099529 6.899611 7.699632 6.515930 6.251181 7.732806 7.947153 5.348083 9.208652 3.801439 9.717800 2.406083 4.402014 2.786879 1.393289 2.404161 0.000000 10.511162 10.534759 10.723536 8.977795 5.047053 5.339086 2.349659 5.789061 6.474844 7.503132 6.362242 5.720422 7.119499 7.882591 5.431503 9.169108 4.314156 9.784145 2.786347 5.038451 2.422626 2.419115 1.393991 1.390817 0.000000 9.188506 9.877662 10.410904 8.953372 5.003736 5.636124 1.383732 6.838960 4.754333 6.191383 5.219110 4.265421 4.642088 7.063387 5.177194 8.310244 5.282940 9.320811 4.281383 6.062147 2.897358 5.071752 2.408314 4.797367 3.621998 0.000000 9.444663 10.509172 10.844907 9.585775 4.840527 6.000918 2.431516 6.281588 5.039507 6.391741 5.250148 4.957088 4.719625 7.455551 5.303730 8.713538 5.199301 9.851540 4.407873 5.677651 3.143451 5.313778 3.019161 5.228255 4.224563 1.394827 0.000000 8.821042 9.440112 10.236056 8.785954 5.746844 6.033354 2.365589 7.994183 4.553882 6.066238 5.403367 3.926646 4.244876 6.909029 5.626908 8.050544 6.227704 9.058703 5.333715 7.148522 3.953467 6.169813 3.519026 5.889233 4.681699 1.392348 2.424243 0.000000 9.321522 10.696866 11.081629 10.015388 5.449121 6.688097 3.686603 7.020867 5.105150 6.444681 5.441704 5.286841 4.380197 7.668186 5.843265 8.840634 6.081137 10.100221 5.535609 6.485121 4.310232 6.569171 4.362649 6.589854 5.608671 2.404086 1.393028 2.788083 0.000000 8.706181 9.667162 10.502979 9.269469 6.274659 6.728676 3.645667 8.586977 4.643299 6.137712 5.602244 4.354237 3.881422 7.154433 6.148615 8.205073 6.985352 9.345859 6.301211 7.806898 4.936082 7.281086 4.724485 7.126428 5.961108 2.405807 2.793006 1.393480 2.411504 0.000000 8.957543 10.296355 10.919284 9.869913 6.140038 7.030216 4.163146 8.151994 4.917949 6.323410 5.617797 5.020087 3.950856 7.527300 6.247277 8.597560 6.921442 9.861014 6.390044 7.513023 5.086019 7.456881 5.068482 7.431027 6.353386 2.781934 2.421437 2.418149 1.395373 1.394159 0.000000 2.726631 4.936844 4.857605 4.796894 4.422318 4.080194 7.434265 7.480662 2.201366 1.083443 2.194553 3.509706 2.680173 2.156934 3.491622 2.698433 5.760422 4.200447 6.494603 6.635396 6.181112 7.770936 7.251167 8.638956 8.419358 6.834685 6.890226 6.653628 6.741129 6.514387 6.554168 0.000000 5.052460 6.863189 6.523588 6.052444 2.395077 3.274769 5.962915 5.270625 2.223541 2.228006 1.082555 3.519906 2.679396 3.493566 2.147089 4.567684 3.832558 5.904851 4.620784 4.490219 4.359320 5.984064 5.587371 6.921748 6.763614 5.395828 5.144474 5.672162 5.161285 5.697671 5.446259 2.423277 0.000000 6.261721 6.687329 7.377614 5.921597 4.075241 3.563413 3.531494 7.106082 2.148078 3.513015 3.132453 1.093082 2.746048 4.100721 3.364522 5.265461 4.795478 6.209864 4.373158 6.052643 3.393905 5.414710 3.755764 5.640401 4.929827 3.199907 4.004187 2.881887 4.439925 3.480350 4.219837 4.330326 3.834061 0.000000 5.306953 5.267928 5.840085 4.225973 3.874644 2.424933 4.744767 7.050523 2.189664 2.836607 2.817946 1.088155 3.496642 2.813706 2.734223 3.969517 4.517052 4.683904 4.407352 5.922161 3.933793 5.341685 4.543389 5.800981 5.459358 4.747868 5.503580 4.597246 6.035206 5.238748 5.921844 3.868068 3.838681 1.765703 0.000000 5.071876 5.252385 6.303130 4.935345 5.128992 4.059923 5.208482 8.389884 2.144270 3.068431 3.507059 1.093731 2.808680 3.306531 4.057752 4.168551 5.994854 5.033901 5.823736 7.309825 5.040177 6.833475 5.449269 7.133516 6.519294 4.852196 5.645207 4.214192 5.843271 4.497125 5.327619 3.792144 4.345146 1.767534 1.768787 0.000000 4.916829 6.419634 7.205399 6.530309 5.455901 5.319401 6.055042 8.571444 2.153686 3.072203 3.474888 2.784439 1.094243 4.134166 4.713569 4.839689 6.689104 6.155237 6.774222 7.676183 5.861138 8.039226 6.453114 8.469828 7.771094 5.132744 5.371528 4.447683 4.947275 3.944986 4.226322 3.071719 3.694452 3.070082 3.806694 2.611573 0.000000 4.858693 6.943642 7.204953 6.822327 4.590256 5.031980 6.349450 7.463626 2.176228 2.713637 2.710859 3.490862 1.092747 4.129816 4.120541 4.916762 5.967386 6.387378 6.356114 6.703382 5.624136 7.723884 6.499288 8.371706 7.843972 5.390423 5.218886 5.117375 4.715614 4.617281 4.392637 2.410842 2.430390 3.762249 4.342802 3.798091 1.769557 0.000000 6.093131 7.589887 8.086829 7.235679 4.413283 4.877732 4.740106 7.250975 2.158046 3.470611 3.042337 2.798745 1.093226 4.734537 4.062292 5.753965 5.570996 7.085469 5.530810 6.421049 4.509132 6.826347 5.113497 7.228109 6.491969 3.700926 3.696786 3.348081 3.303069 2.924531 2.894503 3.678667 3.029181 2.559585 3.783475 3.190656 1.768769 1.772444 0.000000 3.700477 3.628085 3.620887 2.317264 4.187290 2.321896 6.869864 7.262207 2.937716 2.196185 2.858783 2.944790 4.382542 1.081749 2.831514 2.060221 4.938369 2.652896 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5.242615 3.702984 6.928355 7.332746 6.120649 6.592718 7.958333 7.458406 4.733213 8.646636 2.713781 9.082182 2.155327 3.059316 3.402932 1.084171 3.869503 2.153988 3.400915 6.137955 6.314775 7.229249 7.532758 8.316357 8.452829 8.224271 6.465556 6.280414 5.984120 7.584211 8.819592 8.405205 7.665839 6.693242 2.613616 4.296352 0.000000 11.549738 11.323594 11.248766 9.496522 5.834276 5.983809 4.491223 5.723213 7.926734 8.683619 7.533484 7.217479 8.795358 8.837792 6.309148 10.065483 4.666592 10.470060 3.388922 5.141214 3.870489 2.148521 3.385441 1.083612 2.143488 5.734594 6.189659 6.802417 7.568264 8.077165 8.415424 9.643077 7.959240 6.624959 6.701104 8.060826 9.511011 9.446168 8.297174 8.024198 4.793982 4.950438 2.478373 0.000000 11.326670 11.230609 11.559320 9.734439 6.093363 6.296183 2.538943 6.790386 7.240281 8.353077 7.278334 6.365730 7.796509 8.717535 6.421168 9.984224 5.396710 10.564801 3.868851 6.090473 3.394369 3.409083 2.139399 2.165062 1.082740 3.885897 4.608870 4.829284 5.976643 6.147582 6.638148 9.271231 7.695694 5.503140 6.151722 7.053407 8.358157 8.579654 7.108553 8.043011 5.841983 4.281675 4.307505 2.493410 0.000000 9.939437 11.016116 11.171821 9.924399 4.640421 6.056405 2.680856 5.518398 5.583309 6.812914 5.513016 5.566780 5.419639 7.849165 5.353580 9.143586 4.779851 10.254241 3.971214 5.037303 2.908469 4.774534 2.853670 4.729042 3.886012 2.150208 1.082916 3.401429 2.159893 3.875823 3.407319 7.334140 5.336123 4.665788 5.968429 6.373312 6.189082 5.819737 4.464140 7.681758 5.798084 2.690572 5.718039 5.653748 4.347609 0.000000 8.869830 9.144717 10.102289 8.510614 6.196107 6.103838 2.558708 8.573139 4.787904 6.263120 5.764924 3.844033 4.677270 6.905735 5.900433 7.995547 6.593489 8.865316 5.618265 7.652669 4.302189 6.323358 3.715541 5.929796 4.705661 2.137775 3.395270 1.083067 3.870868 2.167501 3.409232 6.937546 6.207327 2.841709 4.402028 3.958573 4.724490 5.661587 3.950934 6.687789 7.180553 4.025801 7.373818 6.768729 4.735265 4.280090 0.000000 9.732718 11.338436 11.580562 10.656781 5.710777 7.224631 4.568701 6.913550 5.690295 6.901923 5.832411 6.087588 4.887771 8.207939 6.271919 9.361071 6.362227 10.679924 5.973282 6.537024 4.889833 7.021391 5.078386 7.139995 6.270719 3.385052 2.143732 3.872039 1.083972 3.395575 2.153928 7.083237 5.360153 5.326405 6.826423 6.690139 5.527999 4.995962 3.876968 8.363510 7.399133 4.193653 7.915220 8.105505 6.684766 2.481346 4.954765 0.000000 8.652274 9.544581 10.570361 9.372031 7.055953 7.286187 4.509103 9.553468 4.929786 6.378112 6.091542 4.581884 4.062711 7.329218 6.766696 8.260261 7.839485 9.371166 7.195363 8.735827 5.846616 8.174081 5.623756 8.003532 6.823955 3.386674 3.876953 2.145914 3.396124 1.083960 2.153383 6.688718 6.248160 3.846587 5.527037 4.462777 3.826454 4.824352 3.286220 7.480022 8.548810 5.172596 9.204029 8.935877 6.954912 4.959737 2.495652 4.294756 0.000000 9.098787 10.653319 11.297611 10.407701 6.841680 7.777041 5.246485 8.848169 5.383990 6.694122 6.117402 5.667369 4.181054 7.967428 6.925990 8.943922 7.737625 10.269387 7.333252 8.263692 6.070882 8.451250 6.133681 8.482145 7.427233 3.865503 3.402123 3.400283 2.153922 2.153679 1.083570 6.758348 5.835453 4.994366 6.643408 5.870253 4.329657 4.435764 3.239198 8.275839 8.635790 5.235810 9.422470 9.475086 7.715896 4.302732 4.308663 2.483093 2.484042 0.000000 C23H19ClF3NO3 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 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2807,1.2419,1.0806;-6.001,.279,-1.7423;-6.2066,-1.3384,-.308;-4.596,-1.3799,-1.7683;.7836,-1.557,1.5183;-.6447,-1.7311,-.2261;3.984,.7715,-1.6144;2.7362,-3.8044,3.0293;-.8842,1.3742,.4103;-2.1551,.7175,.9196;-.7894,.1344,1.3043;-.5161,1.2927,-1.0592;-.479,2.6827,1.0634;-3.0813,.0152,.0203;-.2734,-1.137,.7559;-4.4052,.1699,.0062;1.5287,-2.6716,.9988;-5.3027,-.5695,-.9541;2.5368,-2.2485,-.0684;2.195,-3.2912,2.1515;2.7969,-.8994,-.2928;3.1861,-3.2308,-.8143;3.7164,-.5358,-1.2764;4.1062,-2.852,-1.7895;4.3772,-1.5083,-2.0252;3.7059,1.8138,-.7478;4.1337,1.8085,.5798;3.0506,2.9197,-1.2828;3.8833,2.9224,1.378;2.8173,4.0331,-.4781;3.2267,4.0368,.8546;-2.6346,1.2402,1.7385;-.4713,.3177,2.3227;.5526,1.486,-1.1825;-.7385,.326,-1.5066;-1.0621,2.0617,-1.613;-.9571,3.5222,.5495;-.7698,2.7208,2.116;.6035,2.822,1.0001;-2.6655,-.6862,-.6905;.8336,-3.3972,.5656;2.2908,-.1406,.2853;2.9807,-4.2801,-.6348;4.6151,-3.61,-2.3732;5.0836,-1.1956,-2.7839;4.6538,.9451,.9756;2.7426,2.8944,-2.3209;4.2134,2.921,2.4105;2.3096,4.8957,-.8942;3.04,4.9017,1.48; 0.1882554 0.0757408 0.0642174 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= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 806 805 805 805 806 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47519727618 -1928.47519727652 -0.000000000338 -1928.47519728 2 1.921750224351e+03 -1.093672601721e+04 3.881829088789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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. PT1771.900S 2024-09-21T12:25:32.000 -101.57687 -24.72562 -24.71930 -24.71926 -19.20529 -19.18688 -19.14631 -14.33457 -10.44559 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23380 -10.22968 -10.22492 -10.22434 -10.22185 -10.21994 -10.20190 -10.20179 -10.20125 -10.20096 -10.19987 -10.19813 -10.19743 -10.19597 -10.19575 -10.18691 -10.18283 -9.49130 -7.25609 -7.24599 -7.24574 -1.32911 -1.24255 -1.23738 -1.14695 -1.10647 -1.06238 -0.93321 -0.92428 -0.90340 -0.89501 -0.88059 -0.82983 -0.80336 -0.78965 -0.77774 -0.77263 -0.76504 -0.75189 -0.73676 -0.71933 -0.69109 -0.66567 -0.64981 -0.64301 -0.63287 -0.61411 -0.61056 -0.60650 -0.59667 -0.58061 -0.57355 -0.56732 -0.55387 -0.53905 -0.53740 -0.51524 -0.50731 -0.50330 -0.50095 -0.49592 -0.49413 -0.48466 -0.48081 -0.47688 -0.47001 -0.46721 -0.45972 -0.45193 -0.45044 -0.44727 -0.44180 -0.43804 -0.43459 -0.43030 -0.42623 -0.42372 -0.41596 -0.41422 -0.40855 -0.40188 -0.40028 -0.39317 -0.39217 -0.38943 -0.38660 -0.38041 -0.37424 -0.37115 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0.71639 0.71859 0.72344 0.72657 0.73422 0.73893 0.73966 0.74524 0.75008 0.75378 0.75619 0.76255 0.76661 0.77336 0.77637 0.77895 0.78453 0.78867 0.79040 0.79557 0.80068 0.80850 0.81561 0.81812 0.82449 0.82768 0.83490 0.84105 0.84479 0.85094 0.86382 0.86994 0.87208 0.88269 0.88423 0.88954 0.89584 0.89914 0.90826 0.90985 0.91420 0.91628 0.92263 0.93691 0.94029 0.94270 0.95217 0.95695 0.95785 0.96999 0.97423 0.97676 0.98816 0.99509 0.99800 1.00258 1.01060 1.01596 1.02593 1.02782 1.03459 1.03870 1.04631 1.05395 1.05592 1.06105 1.06690 1.07183 1.07986 1.08697 1.09482 1.10351 1.10842 1.11618 1.11976 1.12969 1.13771 1.14336 1.14827 1.15523 1.16242 1.17614 1.18579 1.20124 1.21763 1.22594 1.24142 1.25948 1.27061 1.27963 1.28795 1.29572 1.29867 1.31195 1.32304 1.32700 1.33628 1.34471 1.35032 1.35890 1.37212 1.38726 1.39184 1.39654 1.40799 1.41026 1.41278 1.41896 1.42751 1.43115 1.43798 1.44458 1.45246 1.46542 1.46957 1.47631 1.47980 1.48612 1.48994 1.49351 1.50085 1.50224 1.50863 1.51027 1.51399 1.52258 1.53207 1.53420 1.54156 1.54409 1.54953 1.55429 1.55735 1.56148 1.56516 1.57161 1.57960 1.58340 1.58673 1.59444 1.60436 1.60483 1.60960 1.63066 1.63909 1.64680 1.65027 1.65861 1.66080 1.66217 1.67743 1.68229 1.69070 1.69384 1.69852 1.70318 1.70591 1.71262 1.72014 1.72822 1.74163 1.74583 1.75091 1.75645 1.75925 1.77223 1.77301 1.77672 1.78761 1.79055 1.80023 1.81494 1.82094 1.82273 1.82631 1.83519 1.84362 1.85524 1.86416 1.87835 1.88445 1.88989 1.90206 1.90321 1.90958 1.91458 1.91979 1.92681 1.92780 1.93179 1.93894 1.94238 1.94542 1.95262 1.96355 1.97016 1.97733 1.98240 1.99309 1.99797 2.00282 2.00678 2.01228 2.01898 2.03648 2.03938 2.05064 2.05840 2.06825 2.07258 2.07473 2.08578 2.08945 2.09138 2.09617 2.10177 2.10752 2.12061 2.13226 2.14745 2.17533 2.17963 2.18673 2.19171 2.20950 2.22701 2.22861 2.25529 2.26115 2.26674 2.28907 2.31462 2.32333 2.33123 2.33976 2.35525 2.36640 2.38878 2.39585 2.39986 2.40951 2.42100 2.42631 2.43506 2.43957 2.45930 2.47029 2.47818 2.49006 2.50003 2.50883 2.51734 2.53287 2.55030 2.57813 2.58679 2.59492 2.60585 2.61138 2.61766 2.63415 2.63803 2.64649 2.66388 2.66449 2.68097 2.68396 2.69824 2.70289 2.70630 2.71742 2.72173 2.72699 2.73419 2.74144 2.74600 2.74853 2.75381 2.76294 2.76908 2.77188 2.77545 2.78098 2.79682 2.80137 2.81628 2.82398 2.83354 2.84022 2.84189 2.84741 2.85003 2.85756 2.86427 2.86775 2.87887 2.88659 2.88812 2.89740 2.90253 2.90924 2.91600 2.92313 2.93221 2.94386 2.95773 2.96136 2.97184 2.98486 2.99380 2.99615 3.02665 3.03156 3.04625 3.06010 3.06167 3.07305 3.07680 3.08451 3.10977 3.11282 3.12059 3.12601 3.14348 3.16643 3.16800 3.18868 3.20290 3.21250 3.22423 3.25692 3.26451 3.27543 3.32166 3.33860 3.34706 3.36653 3.36996 3.38710 3.41666 3.42035 3.45010 3.50045 3.52513 3.53061 3.53830 3.55467 3.60115 3.60841 3.61019 3.63508 3.66432 3.67477 3.70307 3.70359 3.72199 3.73878 3.74326 3.75793 3.76283 3.77475 3.78187 3.79489 3.81239 3.82571 3.85337 3.88248 3.90707 3.92228 3.92749 3.97000 3.97310 4.00878 4.01973 4.02170 4.02630 4.05931 4.09266 4.10571 4.12183 4.13238 4.13778 4.16002 4.16341 4.16820 4.18137 4.19520 4.25669 4.29673 4.30646 4.52921 4.53522 4.62883 4.68979 4.82174 4.84392 4.91071 4.92685 5.11225 5.12134 5.14153 5.28360 5.41451 5.42653 5.65529 5.88958 5.89205 6.29988 6.33919 6.35905 6.37075 6.38559 6.40883 6.46020 6.72328 6.75733 9.79808 23.46930 23.59440 23.60969 23.62462 23.74787 23.77774 23.85295 23.87394 23.93234 23.93529 23.95091 23.95303 23.96839 23.98785 23.99574 24.05612 24.05920 24.07616 24.08531 24.17162 24.17593 24.19402 24.35075 25.86217 26.16096 26.61235 35.88057 49.91834 49.97006 50.01912 66.73716 66.75782 66.81175 215.79619 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 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H 0.405200 -0.073904 -0.070155 -0.147667 0.185957 -0.145258 0.041793 -0.236000 0.165719 -0.306078 -0.076511 -0.746731 -0.414852 0.037104 -0.880834 -0.279079 1.038730 0.403817 0.451261 -0.600835 1.030398 -0.379037 -1.132709 -0.097557 -0.592918 -0.320933 -0.125322 0.099441 -0.065525 -0.055009 -0.160694 0.175087 0.188133 0.191173 0.164208 0.156412 0.154517 0.139151 0.199737 0.196173 0.224957 0.172159 0.124837 0.137406 0.136492 0.149986 0.141181 0.134267 0.131152 0.131158 -0.00000 2.9534 4.1002 -0.7548 5.1092 -214.3372 -182.1620 -194.0781 0.6357 -14.5045 15.8682 -17.4781 14.6971 2.7810 0.6357 -14.5045 15.8682 9.0134 35.3307 -57.8469 -46.9563 6.5510 -13.3994 -55.7204 55.2889 -59.2675 66.0120 -14783.5013 -5186.6872 -2149.5530 -98.5880 -162.8101 149.1668 286.4169 -69.9611 223.6535 -3312.6980 -2667.8996 -1369.4011 290.4211 -174.1404 154.5352 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON23 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Cyhalothrin_gamma CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4751973 RMSD=3.679e-10 Dipole=-0.432629,-1.3924056,1.3836927 Quadrupole=7.9141564,-6.7377149,-1.1764415,17.4446046,6.110858,-2.365912 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4284457629 2.6263105622 -1.7996517767 0 -3.5128375116 5.0661391073 -0.1798665005 0 -2.7422471986 5.162789038 -2.207685868 0 -1.3889085822 4.7838536078 -0.5484216715 0 1.3266138469 -0.7899138011 -1.7025566069 0 0.9681544421 1.2483573644 -0.7914697277 0 2.2495582246 -2.4746016526 2.9652481756 0 3.887114317 -2.0272658426 -3.4517898043 0 -1.6643041555 -0.2720434726 0.1380293844 0 -2.0677984253 0.6690075697 -0.983296157 0 -0.8716354628 -0.2726117176 -1.1723536677 0 -1.0455450129 0.2744495973 1.4108278103 0 -2.5476047328 -1.4845111352 0.3673300391 0 -1.9078978906 2.1255746491 -0.8711248057 0 0.5287007792 0.1986003884 -1.1916069499 0 -2.838350389 3.0277061254 -1.1825917141 0 2.7436427176 -0.5691861579 -1.5995712578 0 -2.6191156327 4.511933432 -1.0300432407 0 3.286481316 -0.9215328963 -0.2155218625 0 3.3631467807 -1.3932367341 -2.6453373525 0 2.480098906 -1.5814161857 0.7076646646 0 4.5954767989 -0.5689910912 0.1085571372 0 2.9942657723 -1.8876834721 1.9673876982 0 5.0966975549 -0.8867510042 1.369136794 0 4.3036560041 -1.5461958765 2.3021911267 0 1.0972732541 -3.1870819362 2.6835987136 0 1.067069552 -4.1989679631 1.7240587309 0 -0.0209424632 -2.910783241 3.4658296228 0 -0.1066769447 -4.9267110474 1.5417475967 0 -1.185320566 -3.6541849266 3.2831717118 0 -1.2347368443 -4.6593074377 2.3183060803 0 -2.9418229854 0.3552367278 -1.5413985736 0 -1.0422389009 -1.1234310067 -1.8195987211 0 -0.5040061983 -0.5215433633 1.9284758725 0 -0.3534004075 1.0956922389 1.2359641888 0 -1.8380730837 0.6285014683 2.0762548254 0 -3.3602732058 -1.2317378517 1.0551121859 0 -2.9922568836 -1.8473765232 -0.5625670877 0 -1.970364196 -2.2986642508 0.8135261414 0 -0.9626823131 2.5064799802 -0.5082760362 0 2.9590688444 0.4827627074 -1.810363579 0 1.4656068521 -1.8514374795 0.4543010878 0 5.2196827218 -0.0560557797 -0.6144171254 0 6.1134719713 -0.6161567869 1.6282960799 0 4.674201845 -1.7944203078 3.2888048329 0 1.9502526134 -4.4092950902 1.1337553138 0 0.0411877178 -2.1259968298 4.2096600582 0 -0.1338304893 -5.7130046888 0.7960930239 0 -2.0556962471 -3.4417847685 3.8933374284 0 -2.1426456424 -5.2330212385 2.1745073738 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4284,2.6263,-1.7997;-3.5128,5.0661,-.1799;-2.7422,5.1628,-2.2077;-1.3889,4.7839,-.5484;1.3266,-.7899,-1.7026;.9682,1.2484,-.7915;2.2496,-2.4746,2.9652;3.8871,-2.0273,-3.4518;-1.6643,-.272,.138;-2.0678,.669,-.9833;-.8716,-.2726,-1.1724;-1.0455,.2745,1.4108;-2.5476,-1.4845,.3673;-1.9079,2.1256,-.8711;.5287,.1986,-1.1916;-2.8384,3.0277,-1.1826;2.7436,-.5692,-1.5996;-2.6191,4.5119,-1.03;3.2865,-.9215,-.2155;3.3631,-1.3932,-2.6453;2.4801,-1.5814,.7077;4.5955,-.569,.1086;2.9943,-1.8877,1.9674;5.0967,-.8868,1.3691;4.3037,-1.5462,2.3022;1.0973,-3.1871,2.6836;1.0671,-4.199,1.7241;-.0209,-2.9108,3.4658;-.1067,-4.9267,1.5417;-1.1853,-3.6542,3.2832;-1.2347,-4.6593,2.3183;-2.9418,.3552,-1.5414;-1.0422,-1.1234,-1.8196;-.504,-.5215,1.9285;-.3534,1.0957,1.236;-1.8381,.6285,2.0763;-3.3603,-1.2317,1.0551;-2.9923,-1.8474,-.5626;-1.9704,-2.2987,.8135;-.9627,2.5065,-.5083;2.9591,.4828,-1.8104;1.4656,-1.8514,.4543;5.2197,-.0561,-.6144;6.1135,-.6162,1.6283;4.6742,-1.7944,3.2888;1.9503,-4.4093,1.1338;.0412,-2.126,4.2097;-.1338,-5.713,.7961;-2.0557,-3.4418,3.8933;-2.1426,-5.233,2.1745; 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 Cyhalothrin_gamma CONF16 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 48 49 50 35 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 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 1.0078250 3 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3204.7319593939 50 50 50 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 -0.0604525951 0.000000 3.068356 0.000000 3.073025 2.171452 0.000000 3.931839 2.174073 2.174460 0.000000 6.693335 7.748047 7.228102 6.306582 0.000000 5.660254 5.918514 5.576336 4.256119 2.261221 0.000000 9.660192 9.997986 10.488427 8.847005 5.047613 5.441999 0.000000 9.671291 10.760166 9.858657 9.091607 3.338715 5.131017 6.637776 0.000000 4.449218 5.658120 6.016789 5.109712 3.549864 3.178903 5.306859 6.840019 0.000000 3.173346 4.697702 4.706175 4.193085 3.764017 3.096684 6.641751 6.987441 1.518471 0.000000 4.631215 6.038480 5.840778 5.121006 2.319702 2.417281 5.631195 5.560606 1.531479 1.534013 0.000000 5.223260 5.619442 6.314135 4.928619 4.056251 3.139044 4.564122 7.298909 1.517081 2.632966 2.646195 0.000000 5.013205 6.643953 7.131283 6.439998 4.447074 4.601299 5.544568 7.502391 1.517523 2.586899 2.578410 2.537521 0.000000 2.732409 3.420612 3.421579 2.727624 4.433218 3.007912 7.291352 7.582090 2.612719 1.469605 2.629805 3.062291 3.869847 0.000000 5.553089 6.407073 6.031143 5.011533 1.369268 1.206325 5.233240 4.619724 2.607433 2.646976 1.477617 3.042478 3.837552 3.122972 0.000000 1.752223 2.369726 2.370366 2.363706 5.673756 4.220016 8.565441 8.714005 3.743097 2.489363 3.841897 4.185737 4.779843 1.332890 4.397835 0.000000 7.854304 8.539086 7.957407 6.843824 1.437810 2.666243 4.971147 2.619969 4.747372 5.006285 3.652493 4.912450 5.718725 5.424869 2.379474 6.653582 0.000000 2.724252 1.352288 1.351154 1.348818 6.643090 4.855549 9.406275 9.537139 5.016223 3.882553 5.095666 5.137144 6.157525 2.495154 5.342255 1.508067 7.409542 0.000000 8.638099 9.060034 8.793933 7.383869 2.463671 3.227194 3.688432 3.472295 5.005708 5.638050 4.315850 4.779314 5.890095 6.057743 3.132538 7.351549 1.527879 8.066107 0.000000 8.808000 9.750961 8.969328 8.070659 2.323855 4.018810 5.821349 1.151912 5.854867 6.042383 4.621565 6.218538 6.634868 6.581320 3.561090 7.755187 1.468493 8.559654 2.476365 0.000000 8.468742 8.994053 9.014237 7.554047 2.786785 3.541327 2.438773 4.413563 4.383494 5.348563 4.059749 4.045842 5.040141 5.957254 3.253252 7.287179 2.533259 8.133297 1.392111 3.472435 0.000000 9.761270 9.878393 9.594815 8.055894 3.743582 4.155752 4.158770 3.912086 6.266890 6.864694 5.622979 5.850507 7.206161 7.107344 4.338005 8.358534 2.519324 8.897334 1.393837 3.127611 2.420487 0.000000 9.469075 9.762620 10.002399 8.369643 4.177877 4.642324 1.376513 5.494010 5.259194 6.392785 5.235611 4.615696 5.782306 6.942233 4.517836 8.252444 3.811095 9.024951 2.404980 4.653792 1.394657 2.785333 0.000000 10.635374 10.581134 10.528041 8.825864 4.863970 5.125600 3.629744 5.099529 6.899611 7.699632 6.515930 6.251181 7.732806 7.947153 5.348083 9.208652 3.801439 9.717800 2.406083 4.402014 2.786879 1.393289 2.404161 0.000000 10.511162 10.534759 10.723536 8.977795 5.047053 5.339086 2.349659 5.789061 6.474844 7.503132 6.362242 5.720422 7.119499 7.882591 5.431503 9.169108 4.314156 9.784145 2.786347 5.038451 2.422626 2.419115 1.393991 1.390817 0.000000 9.188506 9.877662 10.410904 8.953372 5.003736 5.636124 1.383732 6.838960 4.754333 6.191383 5.219110 4.265421 4.642088 7.063387 5.177194 8.310244 5.282940 9.320811 4.281383 6.062147 2.897358 5.071752 2.408314 4.797367 3.621998 0.000000 9.444663 10.509172 10.844907 9.585775 4.840527 6.000918 2.431516 6.281588 5.039507 6.391741 5.250148 4.957088 4.719625 7.455551 5.303730 8.713538 5.199301 9.851540 4.407873 5.677651 3.143451 5.313778 3.019161 5.228255 4.224563 1.394827 0.000000 8.821042 9.440112 10.236056 8.785954 5.746844 6.033354 2.365589 7.994183 4.553882 6.066238 5.403367 3.926646 4.244876 6.909029 5.626908 8.050544 6.227704 9.058703 5.333715 7.148522 3.953467 6.169813 3.519026 5.889233 4.681699 1.392348 2.424243 0.000000 9.321522 10.696866 11.081629 10.015388 5.449121 6.688097 3.686603 7.020867 5.105150 6.444681 5.441704 5.286841 4.380197 7.668186 5.843265 8.840634 6.081137 10.100221 5.535609 6.485121 4.310232 6.569171 4.362649 6.589854 5.608671 2.404086 1.393028 2.788083 0.000000 8.706181 9.667162 10.502979 9.269469 6.274659 6.728676 3.645667 8.586977 4.643299 6.137712 5.602244 4.354237 3.881422 7.154433 6.148615 8.205073 6.985352 9.345859 6.301211 7.806898 4.936082 7.281086 4.724485 7.126428 5.961108 2.405807 2.793006 1.393480 2.411504 0.000000 8.957543 10.296355 10.919284 9.869913 6.140038 7.030216 4.163146 8.151994 4.917949 6.323410 5.617797 5.020087 3.950856 7.527300 6.247277 8.597560 6.921442 9.861014 6.390044 7.513023 5.086019 7.456881 5.068482 7.431027 6.353386 2.781934 2.421437 2.418149 1.395373 1.394159 0.000000 2.726631 4.936844 4.857605 4.796894 4.422318 4.080194 7.434265 7.480662 2.201366 1.083443 2.194553 3.509706 2.680173 2.156934 3.491622 2.698433 5.760422 4.200447 6.494603 6.635396 6.181112 7.770936 7.251167 8.638956 8.419358 6.834685 6.890226 6.653628 6.741129 6.514387 6.554168 0.000000 5.052460 6.863189 6.523588 6.052444 2.395077 3.274769 5.962915 5.270625 2.223541 2.228006 1.082555 3.519906 2.679396 3.493566 2.147089 4.567684 3.832558 5.904851 4.620784 4.490219 4.359320 5.984064 5.587371 6.921748 6.763614 5.395828 5.144474 5.672162 5.161285 5.697671 5.446259 2.423277 0.000000 6.261721 6.687329 7.377614 5.921597 4.075241 3.563413 3.531494 7.106082 2.148078 3.513015 3.132453 1.093082 2.746048 4.100721 3.364522 5.265461 4.795478 6.209864 4.373158 6.052643 3.393905 5.414710 3.755764 5.640401 4.929827 3.199907 4.004187 2.881887 4.439925 3.480350 4.219837 4.330326 3.834061 0.000000 5.306953 5.267928 5.840085 4.225973 3.874644 2.424933 4.744767 7.050523 2.189664 2.836607 2.817946 1.088155 3.496642 2.813706 2.734223 3.969517 4.517052 4.683904 4.407352 5.922161 3.933793 5.341685 4.543389 5.800981 5.459358 4.747868 5.503580 4.597246 6.035206 5.238748 5.921844 3.868068 3.838681 1.765703 0.000000 5.071876 5.252385 6.303130 4.935345 5.128992 4.059923 5.208482 8.389884 2.144270 3.068431 3.507059 1.093731 2.808680 3.306531 4.057752 4.168551 5.994854 5.033901 5.823736 7.309825 5.040177 6.833475 5.449269 7.133516 6.519294 4.852196 5.645207 4.214192 5.843271 4.497125 5.327619 3.792144 4.345146 1.767534 1.768787 0.000000 4.916829 6.419634 7.205399 6.530309 5.455901 5.319401 6.055042 8.571444 2.153686 3.072203 3.474888 2.784439 1.094243 4.134166 4.713569 4.839689 6.689104 6.155237 6.774222 7.676183 5.861138 8.039226 6.453114 8.469828 7.771094 5.132744 5.371528 4.447683 4.947275 3.944986 4.226322 3.071719 3.694452 3.070082 3.806694 2.611573 0.000000 4.858693 6.943642 7.204953 6.822327 4.590256 5.031980 6.349450 7.463626 2.176228 2.713637 2.710859 3.490862 1.092747 4.129816 4.120541 4.916762 5.967386 6.387378 6.356114 6.703382 5.624136 7.723884 6.499288 8.371706 7.843972 5.390423 5.218886 5.117375 4.715614 4.617281 4.392637 2.410842 2.430390 3.762249 4.342802 3.798091 1.769557 0.000000 6.093131 7.589887 8.086829 7.235679 4.413283 4.877732 4.740106 7.250975 2.158046 3.470611 3.042337 2.798745 1.093226 4.734537 4.062292 5.753965 5.570996 7.085469 5.530810 6.421049 4.509132 6.826347 5.113497 7.228109 6.491969 3.700926 3.696786 3.348081 3.303069 2.924531 2.894503 3.678667 3.029181 2.559585 3.783475 3.190656 1.768769 1.772444 0.000000 3.700477 3.628085 3.620887 2.317264 4.187290 2.321896 6.869864 7.262207 2.937716 2.196185 2.858783 2.944790 4.382542 1.081749 2.831514 2.060221 4.938369 2.652896 5.467391 6.203839 5.481072 6.382173 6.410540 7.194079 7.215069 6.844569 7.352975 6.784330 7.758071 7.237295 7.707924 3.100353 3.860330 3.913703 2.324633 3.312539 4.708173 4.803976 5.084486 0.000000 7.692222 8.096384 7.386848 6.244741 2.072737 2.363899 5.661791 3.139394 5.073613 5.097855 3.956254 5.143579 6.239869 5.221912 2.523945 6.362461 1.094275 6.925262 2.150062 2.092805 3.291005 2.732448 4.460007 4.068691 4.778880 6.093418 6.163636 6.945130 7.063841 7.761082 7.815037 5.908395 4.311659 5.194270 4.541833 6.175728 7.147345 6.511899 6.238625 4.601195 0.000000 7.737596 8.546341 8.601836 7.292517 2.407942 3.377593 2.703288 4.599148 3.520065 4.572120 3.255979 3.426401 4.030889 5.380884 2.790961 6.708913 2.737871 7.705889 2.151504 3.663109 1.079953 3.400043 2.151172 3.866829 3.400352 2.624764 2.698521 3.521555 3.621039 4.275491 4.318623 5.317675 3.462644 2.796638 3.550403 4.437920 4.902461 4.572372 3.483526 5.080806 3.578774 0.000000 10.083960 10.133244 9.652314 8.191615 4.108355 4.450655 5.242615 3.702984 6.928355 7.332746 6.120649 6.592718 7.958333 7.458406 4.733213 8.646636 2.713781 9.082182 2.155327 3.059316 3.402932 1.084171 3.869503 2.153988 3.400915 6.137955 6.314775 7.229249 7.532758 8.316357 8.452829 8.224271 6.465556 6.280414 5.984120 7.584211 8.819592 8.405205 7.665839 6.693242 2.613616 4.296352 0.000000 11.549738 11.323594 11.248766 9.496522 5.834276 5.983809 4.491223 5.723213 7.926734 8.683619 7.533484 7.217479 8.795358 8.837792 6.309148 10.065483 4.666592 10.470060 3.388922 5.141214 3.870489 2.148521 3.385441 1.083612 2.143488 5.734594 6.189659 6.802417 7.568264 8.077165 8.415424 9.643077 7.959240 6.624959 6.701104 8.060826 9.511011 9.446168 8.297174 8.024198 4.793982 4.950438 2.478373 0.000000 11.326670 11.230609 11.559320 9.734439 6.093363 6.296183 2.538943 6.790386 7.240281 8.353077 7.278334 6.365730 7.796509 8.717535 6.421168 9.984224 5.396710 10.564801 3.868851 6.090473 3.394369 3.409083 2.139399 2.165062 1.082740 3.885897 4.608870 4.829284 5.976643 6.147582 6.638148 9.271231 7.695694 5.503140 6.151722 7.053407 8.358157 8.579654 7.108553 8.043011 5.841983 4.281675 4.307505 2.493410 0.000000 9.939437 11.016116 11.171821 9.924399 4.640421 6.056405 2.680856 5.518398 5.583309 6.812914 5.513016 5.566780 5.419639 7.849165 5.353580 9.143586 4.779851 10.254241 3.971214 5.037303 2.908469 4.774534 2.853670 4.729042 3.886012 2.150208 1.082916 3.401429 2.159893 3.875823 3.407319 7.334140 5.336123 4.665788 5.968429 6.373312 6.189082 5.819737 4.464140 7.681758 5.798084 2.690572 5.718039 5.653748 4.347609 0.000000 8.869830 9.144717 10.102289 8.510614 6.196107 6.103838 2.558708 8.573139 4.787904 6.263120 5.764924 3.844033 4.677270 6.905735 5.900433 7.995547 6.593489 8.865316 5.618265 7.652669 4.302189 6.323358 3.715541 5.929796 4.705661 2.137775 3.395270 1.083067 3.870868 2.167501 3.409232 6.937546 6.207327 2.841709 4.402028 3.958573 4.724490 5.661587 3.950934 6.687789 7.180553 4.025801 7.373818 6.768729 4.735265 4.280090 0.000000 9.732718 11.338436 11.580562 10.656781 5.710777 7.224631 4.568701 6.913550 5.690295 6.901923 5.832411 6.087588 4.887771 8.207939 6.271919 9.361071 6.362227 10.679924 5.973282 6.537024 4.889833 7.021391 5.078386 7.139995 6.270719 3.385052 2.143732 3.872039 1.083972 3.395575 2.153928 7.083237 5.360153 5.326405 6.826423 6.690139 5.527999 4.995962 3.876968 8.363510 7.399133 4.193653 7.915220 8.105505 6.684766 2.481346 4.954765 0.000000 8.652274 9.544581 10.570361 9.372031 7.055953 7.286187 4.509103 9.553468 4.929786 6.378112 6.091542 4.581884 4.062711 7.329218 6.766696 8.260261 7.839485 9.371166 7.195363 8.735827 5.846616 8.174081 5.623756 8.003532 6.823955 3.386674 3.876953 2.145914 3.396124 1.083960 2.153383 6.688718 6.248160 3.846587 5.527037 4.462777 3.826454 4.824352 3.286220 7.480022 8.548810 5.172596 9.204029 8.935877 6.954912 4.959737 2.495652 4.294756 0.000000 9.098787 10.653319 11.297611 10.407701 6.841680 7.777041 5.246485 8.848169 5.383990 6.694122 6.117402 5.667369 4.181054 7.967428 6.925990 8.943922 7.737625 10.269387 7.333252 8.263692 6.070882 8.451250 6.133681 8.482145 7.427233 3.865503 3.402123 3.400283 2.153922 2.153679 1.083570 6.758348 5.835453 4.994366 6.643408 5.870253 4.329657 4.435764 3.239198 8.275839 8.635790 5.235810 9.422470 9.475086 7.715896 4.302732 4.308663 2.483093 2.484042 0.000000 C23H19ClF3NO3 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 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2807,1.2419,1.0806;-6.001,.279,-1.7423;-6.2066,-1.3384,-.308;-4.596,-1.3799,-1.7683;.7836,-1.557,1.5183;-.6447,-1.7311,-.2261;3.984,.7715,-1.6144;2.7362,-3.8044,3.0293;-.8842,1.3742,.4103;-2.1551,.7175,.9196;-.7894,.1344,1.3043;-.5161,1.2927,-1.0592;-.479,2.6827,1.0634;-3.0813,.0152,.0203;-.2734,-1.137,.7559;-4.4052,.1699,.0062;1.5287,-2.6716,.9988;-5.3027,-.5695,-.9541;2.5368,-2.2485,-.0684;2.195,-3.2912,2.1515;2.7969,-.8994,-.2928;3.1861,-3.2308,-.8143;3.7164,-.5358,-1.2764;4.1062,-2.852,-1.7895;4.3772,-1.5083,-2.0252;3.7059,1.8138,-.7478;4.1337,1.8085,.5798;3.0506,2.9197,-1.2828;3.8833,2.9224,1.378;2.8173,4.0331,-.4781;3.2267,4.0368,.8546;-2.6346,1.2402,1.7385;-.4713,.3177,2.3227;.5526,1.486,-1.1825;-.7385,.326,-1.5066;-1.0621,2.0617,-1.613;-.9571,3.5222,.5495;-.7698,2.7208,2.116;.6035,2.822,1.0001;-2.6655,-.6862,-.6905;.8336,-3.3972,.5656;2.2908,-.1406,.2853;2.9807,-4.2801,-.6348;4.6151,-3.61,-2.3732;5.0836,-1.1956,-2.7839;4.6538,.9451,.9756;2.7426,2.8944,-2.3209;4.2134,2.921,2.4105;2.3096,4.8957,-.8942;3.04,4.9017,1.48; 0.1882554 0.0757408 0.0642174 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= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 806 805 805 805 806 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47519727619 -1928.47519727644 -0.000000000250 -1928.47519728 2 1.921750224351e+03 -1.093672601721e+04 3.881829088789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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 4.6307 267.74 0.0218 0.000 113 119 0.14587 116 117 0.36237 116 118 0.56822 -1928.30502113 2 Singlet-A 4.8255 256.94 0.0175 0.000 116 117 0.58114 116 118 -0.35714 116 119 0.11213 116 121 0.10509 3 Singlet-A 4.9630 249.82 0.0899 0.000 112 119 -0.11549 113 118 -0.10333 116 117 -0.10472 116 119 0.47996 116 120 0.43408 4 Singlet-A 5.0137 247.29 0.0982 0.000 112 119 -0.14786 116 119 -0.46328 116 120 0.46324 5 Singlet-A 5.3161 233.22 0.0012 0.000 116 117 -0.10179 116 121 0.67509 6 Singlet-A 5.4456 227.68 0.0130 0.000 112 119 0.17374 114 117 0.31024 114 118 0.46952 114 120 -0.12294 116 120 0.19908 116 122 0.15590 7 Singlet-A 5.4505 227.47 0.1581 0.000 115 117 0.61489 115 121 0.28702 8 Singlet-A 5.5022 225.34 0.0041 0.000 112 118 0.13571 112 119 -0.18312 113 118 -0.12391 113 119 0.11296 114 119 0.15019 116 122 0.58900 9 Singlet-A 5.5991 221.44 0.0145 0.000 111 117 0.14596 111 121 0.10253 112 120 0.12190 113 117 0.32544 113 119 0.24069 114 117 -0.32234 114 120 -0.30381 116 118 -0.10353 10 Singlet-A 5.6650 218.86 0.0414 0.000 110 117 0.10461 111 117 0.19433 111 121 0.13990 112 117 -0.11101 113 117 0.10238 113 119 -0.20347 114 117 -0.23986 114 118 0.19566 114 119 0.13424 114 120 0.23898 115 118 0.32662 PT66724.600S 2024-09-21T14:45:08.000 -101.57687 -24.72562 -24.71930 -24.71926 -19.20529 -19.18688 -19.14631 -14.33457 -10.44559 -10.33848 -10.30498 -10.26533 -10.26437 -10.26059 -10.23380 -10.22968 -10.22492 -10.22434 -10.22185 -10.21994 -10.20190 -10.20179 -10.20125 -10.20096 -10.19987 -10.19813 -10.19743 -10.19597 -10.19575 -10.18691 -10.18283 -9.49130 -7.25609 -7.24599 -7.24574 -1.32911 -1.24255 -1.23738 -1.14695 -1.10647 -1.06238 -0.93321 -0.92428 -0.90340 -0.89501 -0.88059 -0.82983 -0.80336 -0.78965 -0.77774 -0.77263 -0.76504 -0.75189 -0.73676 -0.71933 -0.69109 -0.66567 -0.64981 -0.64301 -0.63287 -0.61411 -0.61056 -0.60650 -0.59667 -0.58061 -0.57355 -0.56732 -0.55387 -0.53905 -0.53740 -0.51524 -0.50731 -0.50330 -0.50095 -0.49592 -0.49413 -0.48466 -0.48081 -0.47688 -0.47001 -0.46721 -0.45972 -0.45193 -0.45044 -0.44727 -0.44180 -0.43804 -0.43459 -0.43030 -0.42623 -0.42372 -0.41596 -0.41422 -0.40855 -0.40188 -0.40028 -0.39317 -0.39217 -0.38943 -0.38660 -0.38041 -0.37424 -0.37115 -0.36649 -0.35964 -0.35368 -0.34469 -0.34130 -0.33914 -0.32078 -0.31263 -0.28632 -0.28105 -0.27820 -0.27347 -0.24744 -0.05301 -0.04996 -0.04249 -0.03680 -0.03279 -0.02344 -0.01704 -0.01009 -0.00720 -0.00166 0.00314 0.00503 0.01232 0.01340 0.01623 0.02047 0.02451 0.02812 0.03066 0.03491 0.03543 0.04126 0.04463 0.04527 0.05249 0.05437 0.05996 0.06405 0.06551 0.06684 0.06821 0.07244 0.07481 0.07938 0.08490 0.08616 0.08981 0.09092 0.09270 0.09412 0.09757 0.09936 0.10353 0.10570 0.10924 0.11150 0.11321 0.11402 0.11544 0.11774 0.12141 0.12333 0.12485 0.13146 0.13280 0.13489 0.13636 0.13742 0.14067 0.14128 0.14483 0.14636 0.14781 0.14893 0.15274 0.15445 0.15756 0.15833 0.16281 0.16348 0.16448 0.16735 0.17010 0.17121 0.17465 0.17987 0.18090 0.18218 0.18458 0.18627 0.18771 0.18921 0.19231 0.19354 0.19456 0.19866 0.19961 0.20265 0.20429 0.20641 0.20674 0.20914 0.21370 0.21559 0.21681 0.21890 0.21953 0.22235 0.22370 0.22711 0.22953 0.23065 0.23349 0.23593 0.23846 0.24056 0.24266 0.24714 0.24781 0.24959 0.25355 0.25564 0.25651 0.26077 0.26292 0.26678 0.26844 0.27003 0.27265 0.27339 0.27536 0.27596 0.28106 0.28181 0.28576 0.28854 0.29091 0.29212 0.29559 0.30027 0.30274 0.30633 0.30767 0.30915 0.31058 0.31414 0.31665 0.31938 0.32665 0.32984 0.33378 0.33437 0.33833 0.34136 0.34514 0.34608 0.34869 0.35135 0.35602 0.35902 0.36053 0.36309 0.36519 0.36689 0.37205 0.37583 0.37870 0.38192 0.38671 0.38968 0.39578 0.39619 0.39924 0.40654 0.40707 0.41162 0.41893 0.42271 0.42893 0.43648 0.43755 0.44808 0.45258 0.45781 0.46340 0.46643 0.46833 0.47729 0.48107 0.48838 0.49097 0.49467 0.50851 0.51334 0.51661 0.52303 0.52641 0.53164 0.53278 0.54214 0.54321 0.55163 0.56014 0.56066 0.56586 0.56873 0.57104 0.57645 0.57821 0.58146 0.58461 0.59069 0.59172 0.59702 0.60339 0.61012 0.61600 0.62636 0.62810 0.63017 0.63480 0.63778 0.64028 0.64514 0.64727 0.65340 0.65543 0.65733 0.66263 0.66610 0.67104 0.67313 0.67533 0.67779 0.68405 0.68495 0.68770 0.69190 0.69426 0.69641 0.70269 0.70577 0.70791 0.71441 0.71639 0.71859 0.72344 0.72657 0.73422 0.73893 0.73966 0.74524 0.75008 0.75378 0.75619 0.76255 0.76661 0.77336 0.77637 0.77895 0.78453 0.78867 0.79040 0.79557 0.80068 0.80850 0.81561 0.81812 0.82449 0.82768 0.83490 0.84105 0.84479 0.85094 0.86382 0.86994 0.87208 0.88269 0.88423 0.88954 0.89584 0.89914 0.90826 0.90985 0.91420 0.91628 0.92263 0.93691 0.94029 0.94270 0.95217 0.95695 0.95785 0.96999 0.97423 0.97676 0.98816 0.99509 0.99800 1.00258 1.01060 1.01596 1.02593 1.02782 1.03459 1.03870 1.04631 1.05395 1.05592 1.06105 1.06690 1.07183 1.07986 1.08697 1.09482 1.10351 1.10842 1.11618 1.11976 1.12969 1.13771 1.14336 1.14827 1.15523 1.16242 1.17614 1.18579 1.20124 1.21763 1.22594 1.24142 1.25948 1.27061 1.27963 1.28795 1.29572 1.29867 1.31195 1.32304 1.32700 1.33628 1.34471 1.35032 1.35890 1.37212 1.38726 1.39184 1.39654 1.40799 1.41026 1.41278 1.41896 1.42751 1.43115 1.43798 1.44458 1.45246 1.46542 1.46957 1.47631 1.47980 1.48612 1.48994 1.49351 1.50085 1.50224 1.50863 1.51027 1.51399 1.52258 1.53207 1.53420 1.54156 1.54409 1.54953 1.55429 1.55735 1.56148 1.56516 1.57161 1.57960 1.58340 1.58673 1.59444 1.60436 1.60483 1.60960 1.63066 1.63909 1.64680 1.65027 1.65861 1.66080 1.66217 1.67743 1.68229 1.69070 1.69384 1.69852 1.70318 1.70591 1.71262 1.72014 1.72822 1.74163 1.74583 1.75091 1.75645 1.75925 1.77223 1.77301 1.77672 1.78761 1.79055 1.80023 1.81494 1.82094 1.82273 1.82631 1.83519 1.84362 1.85524 1.86416 1.87835 1.88445 1.88989 1.90206 1.90321 1.90958 1.91458 1.91979 1.92681 1.92780 1.93179 1.93894 1.94238 1.94542 1.95262 1.96355 1.97016 1.97733 1.98240 1.99309 1.99797 2.00282 2.00678 2.01228 2.01898 2.03648 2.03938 2.05064 2.05840 2.06825 2.07258 2.07473 2.08578 2.08945 2.09138 2.09617 2.10177 2.10752 2.12061 2.13226 2.14745 2.17533 2.17963 2.18673 2.19171 2.20950 2.22701 2.22861 2.25529 2.26115 2.26674 2.28907 2.31462 2.32333 2.33123 2.33976 2.35525 2.36640 2.38878 2.39585 2.39986 2.40951 2.42100 2.42631 2.43506 2.43957 2.45930 2.47029 2.47818 2.49006 2.50003 2.50883 2.51734 2.53287 2.55030 2.57813 2.58679 2.59492 2.60585 2.61138 2.61766 2.63415 2.63803 2.64649 2.66388 2.66449 2.68097 2.68396 2.69824 2.70289 2.70630 2.71742 2.72173 2.72699 2.73419 2.74144 2.74600 2.74853 2.75381 2.76294 2.76908 2.77188 2.77545 2.78098 2.79682 2.80137 2.81628 2.82398 2.83354 2.84022 2.84189 2.84741 2.85003 2.85756 2.86427 2.86775 2.87887 2.88659 2.88812 2.89740 2.90253 2.90924 2.91600 2.92313 2.93221 2.94386 2.95773 2.96136 2.97184 2.98486 2.99380 2.99615 3.02665 3.03156 3.04625 3.06010 3.06167 3.07305 3.07680 3.08451 3.10977 3.11282 3.12059 3.12601 3.14348 3.16643 3.16800 3.18868 3.20290 3.21250 3.22423 3.25692 3.26451 3.27543 3.32166 3.33860 3.34706 3.36653 3.36996 3.38710 3.41666 3.42035 3.45010 3.50045 3.52513 3.53061 3.53830 3.55467 3.60115 3.60841 3.61019 3.63508 3.66432 3.67477 3.70307 3.70359 3.72199 3.73878 3.74326 3.75793 3.76283 3.77475 3.78187 3.79489 3.81239 3.82571 3.85337 3.88248 3.90707 3.92228 3.92749 3.97000 3.97310 4.00878 4.01973 4.02170 4.02630 4.05931 4.09266 4.10571 4.12183 4.13238 4.13778 4.16002 4.16341 4.16820 4.18137 4.19520 4.25669 4.29673 4.30646 4.52921 4.53522 4.62883 4.68979 4.82174 4.84392 4.91071 4.92685 5.11225 5.12134 5.14153 5.28360 5.41451 5.42653 5.65529 5.88958 5.89205 6.29988 6.33919 6.35905 6.37075 6.38559 6.40883 6.46020 6.72328 6.75733 9.79808 23.46930 23.59440 23.60969 23.62462 23.74787 23.77774 23.85295 23.87394 23.93234 23.93529 23.95091 23.95303 23.96839 23.98785 23.99574 24.05612 24.05920 24.07616 24.08531 24.17162 24.17593 24.19402 24.35075 25.86217 26.16096 26.61235 35.88057 49.91834 49.97006 50.01912 66.73716 66.75782 66.81175 215.79619 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 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H 0.405200 -0.073904 -0.070155 -0.147667 0.185957 -0.145258 0.041793 -0.236000 0.165719 -0.306078 -0.076511 -0.746731 -0.414852 0.037104 -0.880834 -0.279079 1.038730 0.403817 0.451261 -0.600835 1.030398 -0.379037 -1.132709 -0.097557 -0.592918 -0.320933 -0.125322 0.099441 -0.065525 -0.055009 -0.160694 0.175087 0.188133 0.191173 0.164208 0.156412 0.154517 0.139151 0.199737 0.196173 0.224957 0.172159 0.124837 0.137406 0.136492 0.149986 0.141181 0.134267 0.131152 0.131158 -0.00000 2.9534 4.1002 -0.7548 5.1092 -214.3372 -182.1620 -194.0781 0.6357 -14.5045 15.8682 -17.4781 14.6971 2.7810 0.6357 -14.5045 15.8682 9.0134 35.3307 -57.8469 -46.9563 6.5510 -13.3994 -55.7204 55.2889 -59.2675 66.0120 -14783.5013 -5186.6872 -2149.5530 -98.5880 -162.8101 149.1668 286.4169 -69.9611 223.6535 -3312.6980 -2667.8996 -1369.4011 290.4211 -174.1404 154.5352 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON23 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Cyhalothrin_gamma CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4751973 RMSD=4.319e-10 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4284457629 2.6263105622 -1.7996517767 0 -3.5128375116 5.0661391073 -0.1798665005 0 -2.7422471986 5.162789038 -2.207685868 0 -1.3889085822 4.7838536078 -0.5484216715 0 1.3266138469 -0.7899138011 -1.7025566069 0 0.9681544421 1.2483573644 -0.7914697277 0 2.2495582246 -2.4746016526 2.9652481756 0 3.887114317 -2.0272658426 -3.4517898043 0 -1.6643041555 -0.2720434726 0.1380293844 0 -2.0677984253 0.6690075697 -0.983296157 0 -0.8716354628 -0.2726117176 -1.1723536677 0 -1.0455450129 0.2744495973 1.4108278103 0 -2.5476047328 -1.4845111352 0.3673300391 0 -1.9078978906 2.1255746491 -0.8711248057 0 0.5287007792 0.1986003884 -1.1916069499 0 -2.838350389 3.0277061254 -1.1825917141 0 2.7436427176 -0.5691861579 -1.5995712578 0 -2.6191156327 4.511933432 -1.0300432407 0 3.286481316 -0.9215328963 -0.2155218625 0 3.3631467807 -1.3932367341 -2.6453373525 0 2.480098906 -1.5814161857 0.7076646646 0 4.5954767989 -0.5689910912 0.1085571372 0 2.9942657723 -1.8876834721 1.9673876982 0 5.0966975549 -0.8867510042 1.369136794 0 4.3036560041 -1.5461958765 2.3021911267 0 1.0972732541 -3.1870819362 2.6835987136 0 1.067069552 -4.1989679631 1.7240587309 0 -0.0209424632 -2.910783241 3.4658296228 0 -0.1066769447 -4.9267110474 1.5417475967 0 -1.185320566 -3.6541849266 3.2831717118 0 -1.2347368443 -4.6593074377 2.3183060803 0 -2.9418229854 0.3552367278 -1.5413985736 0 -1.0422389009 -1.1234310067 -1.8195987211 0 -0.5040061983 -0.5215433633 1.9284758725 0 -0.3534004075 1.0956922389 1.2359641888 0 -1.8380730837 0.6285014683 2.0762548254 0 -3.3602732058 -1.2317378517 1.0551121859 0 -2.9922568836 -1.8473765232 -0.5625670877 0 -1.970364196 -2.2986642508 0.8135261414 0 -0.9626823131 2.5064799802 -0.5082760362 0 2.9590688444 0.4827627074 -1.810363579 0 1.4656068521 -1.8514374795 0.4543010878 0 5.2196827218 -0.0560557797 -0.6144171254 0 6.1134719713 -0.6161567869 1.6282960799 0 4.674201845 -1.7944203078 3.2888048329 0 1.9502526134 -4.4092950902 1.1337553138 0 0.0411877178 -2.1259968298 4.2096600582 0 -0.1338304893 -5.7130046888 0.7960930239 0 -2.0556962471 -3.4417847685 3.8933374284 0 -2.1426456424 -5.2330212385 2.1745073738 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4284,2.6263,-1.7997;-3.5128,5.0661,-.1799;-2.7422,5.1628,-2.2077;-1.3889,4.7839,-.5484;1.3266,-.7899,-1.7026;.9682,1.2484,-.7915;2.2496,-2.4746,2.9652;3.8871,-2.0273,-3.4518;-1.6643,-.272,.138;-2.0678,.669,-.9833;-.8716,-.2726,-1.1724;-1.0455,.2745,1.4108;-2.5476,-1.4845,.3673;-1.9079,2.1256,-.8711;.5287,.1986,-1.1916;-2.8384,3.0277,-1.1826;2.7436,-.5692,-1.5996;-2.6191,4.5119,-1.03;3.2865,-.9215,-.2155;3.3631,-1.3932,-2.6453;2.4801,-1.5814,.7077;4.5955,-.569,.1086;2.9943,-1.8877,1.9674;5.0967,-.8868,1.3691;4.3037,-1.5462,2.3022;1.0973,-3.1871,2.6836;1.0671,-4.199,1.7241;-.0209,-2.9108,3.4658;-.1067,-4.9267,1.5417;-1.1853,-3.6542,3.2832;-1.2347,-4.6593,2.3183;-2.9418,.3552,-1.5414;-1.0422,-1.1234,-1.8196;-.504,-.5215,1.9285;-.3534,1.0957,1.236;-1.8381,.6285,2.0763;-3.3603,-1.2317,1.0551;-2.9923,-1.8474,-.5626;-1.9704,-2.2987,.8135;-.9627,2.5065,-.5083;2.9591,.4828,-1.8104;1.4656,-1.8514,.4543;5.2197,-.0561,-.6144;6.1135,-.6162,1.6283;4.6742,-1.7944,3.2888;1.9503,-4.4093,1.1338;.0412,-2.126,4.2097;-.1338,-5.713,.7961;-2.0557,-3.4418,3.8933;-2.1426,-5.233,2.1745; 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 Cyhalothrin_gamma CONF16 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 48 49 50 35 19 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 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 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 1.0078250 3 1 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3204.7319593939 50 50 50 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 -0.0604525951 0.000000 3.068356 0.000000 3.073025 2.171452 0.000000 3.931839 2.174073 2.174460 0.000000 6.693335 7.748047 7.228102 6.306582 0.000000 5.660254 5.918514 5.576336 4.256119 2.261221 0.000000 9.660192 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5.861138 8.039226 6.453114 8.469828 7.771094 5.132744 5.371528 4.447683 4.947275 3.944986 4.226322 3.071719 3.694452 3.070082 3.806694 2.611573 0.000000 4.858693 6.943642 7.204953 6.822327 4.590256 5.031980 6.349450 7.463626 2.176228 2.713637 2.710859 3.490862 1.092747 4.129816 4.120541 4.916762 5.967386 6.387378 6.356114 6.703382 5.624136 7.723884 6.499288 8.371706 7.843972 5.390423 5.218886 5.117375 4.715614 4.617281 4.392637 2.410842 2.430390 3.762249 4.342802 3.798091 1.769557 0.000000 6.093131 7.589887 8.086829 7.235679 4.413283 4.877732 4.740106 7.250975 2.158046 3.470611 3.042337 2.798745 1.093226 4.734537 4.062292 5.753965 5.570996 7.085469 5.530810 6.421049 4.509132 6.826347 5.113497 7.228109 6.491969 3.700926 3.696786 3.348081 3.303069 2.924531 2.894503 3.678667 3.029181 2.559585 3.783475 3.190656 1.768769 1.772444 0.000000 3.700477 3.628085 3.620887 2.317264 4.187290 2.321896 6.869864 7.262207 2.937716 2.196185 2.858783 2.944790 4.382542 1.081749 2.831514 2.060221 4.938369 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7.967428 6.925990 8.943922 7.737625 10.269387 7.333252 8.263692 6.070882 8.451250 6.133681 8.482145 7.427233 3.865503 3.402123 3.400283 2.153922 2.153679 1.083570 6.758348 5.835453 4.994366 6.643408 5.870253 4.329657 4.435764 3.239198 8.275839 8.635790 5.235810 9.422470 9.475086 7.715896 4.302732 4.308663 2.483093 2.484042 0.000000 C23H19ClF3NO3 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 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2807,1.2419,1.0806;-6.001,.279,-1.7423;-6.2066,-1.3384,-.308;-4.596,-1.3799,-1.7683;.7836,-1.557,1.5183;-.6447,-1.7311,-.2261;3.984,.7715,-1.6144;2.7362,-3.8044,3.0293;-.8842,1.3742,.4103;-2.1551,.7175,.9196;-.7894,.1344,1.3043;-.5161,1.2927,-1.0592;-.479,2.6827,1.0634;-3.0813,.0152,.0203;-.2734,-1.137,.7559;-4.4052,.1699,.0062;1.5287,-2.6716,.9988;-5.3027,-.5695,-.9541;2.5368,-2.2485,-.0684;2.195,-3.2912,2.1515;2.7969,-.8994,-.2928;3.1861,-3.2308,-.8143;3.7164,-.5358,-1.2764;4.1062,-2.852,-1.7895;4.3772,-1.5083,-2.0252;3.7059,1.8138,-.7478;4.1337,1.8085,.5798;3.0506,2.9197,-1.2828;3.8833,2.9224,1.378;2.8173,4.0331,-.4781;3.2267,4.0368,.8546;-2.6346,1.2402,1.7385;-.4713,.3177,2.3227;.5526,1.486,-1.1825;-.7385,.326,-1.5066;-1.0621,2.0617,-1.613;-.9571,3.5222,.5495;-.7698,2.7208,2.116;.6035,2.822,1.0001;-2.6655,-.6862,-.6905;.8336,-3.3972,.5656;2.2908,-.1406,.2853;2.9807,-4.2801,-.6348;4.6151,-3.61,-2.3732;5.0836,-1.1956,-2.7839;4.6538,.9451,.9756;2.7426,2.8944,-2.3209;4.2134,2.921,2.4105;2.3096,4.8957,-.8942;3.04,4.9017,1.48; 0.1882554 0.0757408 0.0642174 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= 1388 RedAO= T EigKep= 1.38D-06 NBF= 1388 NBsUse= 1381 1.00D-06 EigRej= 9.35D-07 NBFU= 1381 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= 1484 1480 1480 1480 1484 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.48046584731 -1928.53075137914 -0.050285531831 -1928.58094425166 -0.050192872517 -1928.58187373427 -0.000929482616 -1928.58199318333 -0.000119449063 -1928.58200483191 -0.000011648579 -1928.58200799565 -0.000003163740 -1928.58200823832 -0.000000242670 -1928.58200827726 -0.000000038935 -1928.58200827907 -0.000000001814 -1928.58200827906 0.000000000009 -1928.58200827958 -0.000000000520 -1928.58200828 12 1.921254315346e+03 -1.093695449657e+04 3.882446666146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410595977 LenY= 1408116927 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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4.01501 4.04274 4.04470 4.07728 4.09286 4.10771 4.11882 4.12683 4.14224 4.15042 4.17115 4.17885 4.18195 4.18409 4.18708 4.20202 4.21119 4.21491 4.22095 4.22683 4.23572 4.24648 4.26352 4.27639 4.28159 4.29433 4.29663 4.30159 4.31279 4.31516 4.31917 4.32826 4.33129 4.34137 4.34229 4.34287 4.34700 4.35545 4.37058 4.37491 4.38363 4.38570 4.39919 4.40806 4.41720 4.42031 4.42438 4.43116 4.43179 4.43719 4.45040 4.45564 4.45745 4.46987 4.47638 4.48332 4.49169 4.50260 4.51567 4.52103 4.52719 4.53588 4.54489 4.54798 4.55250 4.55810 4.56150 4.57267 4.57765 4.58518 4.58803 4.59498 4.60863 4.61221 4.61555 4.62977 4.63621 4.63832 4.64650 4.66521 4.67646 4.68127 4.68774 4.69643 4.70274 4.71308 4.71947 4.72705 4.73444 4.74262 4.74414 4.74587 4.75811 4.77059 4.77117 4.77792 4.78689 4.79405 4.79886 4.81842 4.82726 4.84127 4.84990 4.85953 4.87467 4.90826 4.91280 4.92104 4.92389 4.95573 4.97675 4.99431 5.00061 5.01245 5.02080 5.06498 5.09676 5.10898 5.14783 5.15810 5.16668 5.16942 5.18969 5.20057 5.21531 5.22130 5.23947 5.24137 5.26619 5.28972 5.29244 5.32989 5.33276 5.34787 5.36824 5.37528 5.42585 5.44980 5.47846 5.49337 5.50972 5.51973 5.53429 5.54561 5.56907 5.61383 5.62208 5.62587 5.63144 5.68339 5.69971 5.71930 5.73224 5.76051 5.77259 5.78546 5.78894 5.80155 5.81090 5.81361 5.84547 5.86784 5.87462 5.91018 5.91634 5.92015 5.93233 5.93446 5.94180 5.96154 5.97016 5.99245 5.99846 5.99979 6.00511 6.09957 6.13626 6.18695 6.20892 6.27961 6.36612 6.37792 6.45307 6.46444 6.49975 6.50721 6.51813 6.51878 6.53392 6.58384 6.59457 6.60035 6.60199 6.60761 6.61113 6.62684 6.63096 6.64399 6.66552 6.67248 6.71440 6.72377 6.73253 6.76412 6.77823 6.81335 6.83798 6.84281 6.87852 6.88968 6.92487 6.93023 7.02423 7.03882 7.04661 7.07540 7.08822 7.09526 7.09888 7.12959 7.13591 7.13794 7.15535 7.17138 7.17885 7.18214 7.19898 7.21668 7.22446 7.24362 7.24668 7.24976 7.26821 7.27607 7.28380 7.28977 7.29452 7.30376 7.30824 7.31468 7.31915 7.32619 7.33259 7.34271 7.35830 7.36133 7.37265 7.39161 7.40001 7.41287 7.42326 7.43031 7.43772 7.44489 7.45009 7.45759 7.46086 7.48087 7.48306 7.49783 7.50534 7.52223 7.52890 7.55864 7.57081 7.58493 7.58935 7.60465 7.61970 7.63764 7.65140 7.65207 7.66506 7.66738 7.67418 7.68423 7.69086 7.69526 7.70478 7.74154 7.76071 7.80658 7.84460 7.86108 7.87403 7.89303 7.90866 7.92092 7.93292 7.93690 7.94068 7.95200 7.95813 7.96121 7.96562 7.99278 7.99925 8.00861 8.03667 8.04916 8.08610 8.09247 8.10105 8.10874 8.12201 8.14079 8.18361 8.21808 8.23063 8.25698 8.25828 8.26530 8.28184 8.30515 8.30688 8.34441 8.36919 8.40099 8.44448 8.44685 8.47802 8.54463 8.57390 8.57606 8.62679 8.68901 8.71339 8.72662 8.86883 8.91283 9.02316 9.08555 9.12976 9.36565 9.38562 10.08737 10.20116 10.20625 10.89206 10.90213 11.17710 14.42736 14.43284 14.45988 14.46212 14.48229 14.50405 14.56690 14.60966 14.69062 14.81471 14.95228 15.07861 15.09364 15.10707 15.23099 19.28202 19.28428 19.31199 19.33732 19.34342 19.35023 19.36229 19.36504 19.39950 19.43692 19.45296 19.45827 19.62508 19.84866 19.85877 23.96346 24.08120 24.20003 24.33002 24.44111 24.44646 24.55918 24.59915 24.64921 24.72876 24.94922 24.95631 24.96775 24.98253 25.15899 25.24619 25.36499 25.37920 25.39057 25.40489 25.73107 25.78624 25.79792 26.06159 26.78881 28.27013 37.01602 50.24715 50.28804 50.51167 66.96965 67.02147 67.03647 216.10483 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 48 49 50 Cl F F 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 C H H H H H H H H H H H H H H H H H H H -0.417664 -0.448092 -0.445648 -0.511853 -0.498060 -0.680312 -0.842309 -1.113070 0.571632 -0.053593 -0.118399 -0.727716 -0.564953 -0.258790 0.297587 0.078235 1.094323 1.470468 0.403231 0.726148 -0.662440 -0.391479 0.250655 -0.111914 -0.174211 0.742357 -0.229652 -0.229559 -0.112686 -0.030784 -0.373293 0.160512 0.144813 0.311122 0.172886 0.143629 0.153808 0.150432 0.331349 0.202841 0.190876 0.273395 0.143158 0.137258 0.142220 0.149615 0.154681 0.135890 0.128231 0.135126 -0.00000 2.8298 4.0749 -0.8558 5.0344 -212.2237 -182.2363 -193.3657 1.2667 -14.3790 15.5785 -16.2818 13.7056 2.5762 1.2667 -14.3790 15.5785 -1.1281 35.0353 -58.6407 -49.5111 7.2188 -16.0969 -57.1051 54.4915 -59.7986 65.2060 -14647.6897 -5195.1030 -2144.7004 -79.7397 -154.6028 156.3733 284.0249 -66.7335 220.7985 -3300.3715 -2656.9799 -1369.3605 279.3338 -171.6828 156.4459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON23 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Cyhalothrin_gamma CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5820083 RMSD=4.020e-09 Dipole=-0.4461813,-1.3316637,1.3966663 Quadrupole=7.290619,-6.1811774,-1.1094416,16.7926537,6.3935495,-2.6781038 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4284457629 2.6263105622 -1.7996517767 0 -3.5128375116 5.0661391073 -0.1798665005 0 -2.7422471986 5.162789038 -2.207685868 0 -1.3889085822 4.7838536078 -0.5484216715 0 1.3266138469 -0.7899138011 -1.7025566069 0 0.9681544421 1.2483573644 -0.7914697277 0 2.2495582246 -2.4746016526 2.9652481756 0 3.887114317 -2.0272658426 -3.4517898043 0 -1.6643041555 -0.2720434726 0.1380293844 0 -2.0677984253 0.6690075697 -0.983296157 0 -0.8716354628 -0.2726117176 -1.1723536677 0 -1.0455450129 0.2744495973 1.4108278103 0 -2.5476047328 -1.4845111352 0.3673300391 0 -1.9078978906 2.1255746491 -0.8711248057 0 0.5287007792 0.1986003884 -1.1916069499 0 -2.838350389 3.0277061254 -1.1825917141 0 2.7436427176 -0.5691861579 -1.5995712578 0 -2.6191156327 4.511933432 -1.0300432407 0 3.286481316 -0.9215328963 -0.2155218625 0 3.3631467807 -1.3932367341 -2.6453373525 0 2.480098906 -1.5814161857 0.7076646646 0 4.5954767989 -0.5689910912 0.1085571372 0 2.9942657723 -1.8876834721 1.9673876982 0 5.0966975549 -0.8867510042 1.369136794 0 4.3036560041 -1.5461958765 2.3021911267 0 1.0972732541 -3.1870819362 2.6835987136 0 1.067069552 -4.1989679631 1.7240587309 0 -0.0209424632 -2.910783241 3.4658296228 0 -0.1066769447 -4.9267110474 1.5417475967 0 -1.185320566 -3.6541849266 3.2831717118 0 -1.2347368443 -4.6593074377 2.3183060803 0 -2.9418229854 0.3552367278 -1.5413985736 0 -1.0422389009 -1.1234310067 -1.8195987211 0 -0.5040061983 -0.5215433633 1.9284758725 0 -0.3534004075 1.0956922389 1.2359641888 0 -1.8380730837 0.6285014683 2.0762548254 0 -3.3602732058 -1.2317378517 1.0551121859 0 -2.9922568836 -1.8473765232 -0.5625670877 0 -1.970364196 -2.2986642508 0.8135261414 0 -0.9626823131 2.5064799802 -0.5082760362 0 2.9590688444 0.4827627074 -1.810363579 0 1.4656068521 -1.8514374795 0.4543010878 0 5.2196827218 -0.0560557797 -0.6144171254 0 6.1134719713 -0.6161567869 1.6282960799 0 4.674201845 -1.7944203078 3.2888048329 0 1.9502526134 -4.4092950902 1.1337553138 0 0.0411877178 -2.1259968298 4.2096600582 0 -0.1338304893 -5.7130046888 0.7960930239 0 -2.0556962471 -3.4417847685 3.8933374284 0 -2.1426456424 -5.2330212385 2.1745073738