Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Cypermethrin-beta CONF6 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9507,-.3375,1.7447;-4.8479,.5138,-.8626;1.9336,-1.7804,-.8821;1.2616,-1.77,1.255;1.8445,3.2154,-.4432;4.8441,-2.3782,-2.356;-1.325,-3.0901,.063;-1.5554,-1.6185,.2348;-.3293,-2.0986,-.5103;-.9946,-3.9081,1.2863;-2.1537,-3.8442,-.9494;-2.6075,-.905,-.508;1.0006,-1.8727,.0897;-3.6638,-.331,.0506;3.2569,-1.5008,-.4746;3.5056,-.0261,-.2227;4.1255,-1.9936,-1.5468;2.5334,.9188,-.4952;4.7346,.3625,.2965;2.7777,2.2561,-.2029;4.9815,1.702,.5408;4.0027,2.6557,.3055;.5365,2.9795,-.1186;.1699,2.2969,1.0359;-.4298,3.4983,-.9677;-1.1753,2.1443,1.3334;-1.7713,3.3438,-.652;-2.1505,2.6667,.4968;-1.356,-1.2429,1.2329;-.3496,-2.0029,-1.5903;-1.9186,-4.2805,1.7307;-.4638,-3.343,2.0474;-.3848,-4.7735,1.0211;-1.6517,-4.7684,-1.2383;-2.3402,-3.2743,-1.8589;-3.123,-4.1083,-.5241;-2.5256,-.8311,-1.5853;3.5024,-2.0587,.4366;1.5825,.6384,-.9279;5.4998,-.3753,.5047;5.9399,2.0076,.9381;4.1804,3.7017,.5162;.9209,1.8913,1.7017;-.1258,4.0257,-1.8624;-1.4616,1.6151,2.2327;-2.5239,3.7521,-1.3133;-3.1972,2.5515,.7415; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491451/Gau-2462851.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491451/" 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 Cypermethrin-beta CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7183 1.7175 1.3504 1.4126 1.1985 1.3597 1.3681 1.1485 1.4994 1.5175 1.5082 1.5101 1.5129 1.4724 1.0848 1.4764 1.0845 1.0909 1.0864 1.0914 1.0907 1.0894 1.0909 1.3256 1.0829 1.5166 1.4652 1.0962 1.3828 1.3896 1.3905 1.0816 1.3838 1.0832 1.3852 1.3867 1.0816 1.0817 1.3904 1.387 1.3861 1.0825 1.3868 1.0821 1.387 1.082 1.3864 1.0819 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.9457 119.5121 118.2304 118.8579 121.1274 115.6613 113.1519 121.8426 114.6434 118.9757 114.4584 115.321 122.5138 114.9401 118.7704 116.5716 114.0795 109.2669 113.152 110.8193 107.8154 107.5509 108.0422 110.3728 113.1042 110.3109 107.5127 107.8813 107.4632 124.5156 118.7429 116.7409 122.9157 109.9008 127.1815 114.2682 123.1539 122.5662 113.2002 106.1202 110.4203 110.5725 108.6702 107.713 121.0937 118.6179 120.2878 119.4871 121.3165 119.1957 119.6328 120.4084 119.9578 121.386 117.9212 120.6618 120.6507 119.7669 119.5706 119.2157 119.7201 121.0637 122.252 117.1521 120.5491 119.2161 120.78 120.0031 119.5295 119.5231 120.9449 120.7593 119.2735 119.9664 120.509 119.4557 120.0345 119.4339 120.2702 120.2951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 41 41 -1 -2 178.353 estimate D2E/DX2|estimate D2E/DX2 181.9712 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -2.384 177.1335 -81.6994 156.8456 40.3877 43.3343 -138.6804 38.6141 -143.8637 -140.6821 6.3337 2.9651 149.9809 -0.3269 145.7734 -143.4272 2.6731 90.1457 -29.9841 -151.5161 160.5791 40.4493 -81.0827 -55.4785 -175.6083 62.8597 158.6468 38.1549 -82.2294 90.0508 -30.441 -150.8253 -55.9635 -176.4554 63.1603 134.9119 -7.7484 -7.1761 -149.8364 115.0854 -65.2014 -173.4993 6.214 -31.7248 147.9885 137.7471 -42.7613 -152.1614 27.3302 -8.6156 170.876 0.1955 178.8763 -179.523 -0.8422 -5.3243 174.389 113.5916 -66.6951 -128.384 51.3293 177.5019 -2.1989 -2.2065 178.0926 -179.6807 0.6836 0.0349 -179.6008 -179.3719 2.6977 0.3353 -177.5951 1.6968 -179.5551 -178.6657 0.0823 -178.9938 1.2537 -0.9933 179.2542 -1.2164 178.5326 -179.9669 -0.2179 177.1743 -2.5008 -0.2656 -179.9406 -176.9342 2.5018 0.6326 -179.9314 -0.1862 -179.8655 179.4914 -0.1879 -0.5534 179.7698 -179.9812 0.342 0.2643 -179.3973 179.9414 0.2798 0.1088 179.7703 179.7838 -0.5547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 774 A 746 A 1194 774 2905.7705005597 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.10D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.97D-07 NBFU= 744 Berny optimization. local minimum Step number 36 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00117 0.00205 0.00288 0.00462 0.01081 0.01524 0.01919 0.01972 0.01987 0.02104 0.02189 0.02218 0.02239 0.02244 0.02252 0.02258 0.02263 0.02266 0.02267 0.02271 0.02271 0.02274 0.02283 0.02302 0.02335 0.02396 0.02409 0.02638 0.02931 0.03060 0.03765 0.04120 0.04631 0.05128 0.05536 0.05578 0.05831 0.05856 0.05941 0.06891 0.07403 0.08071 0.08814 0.09505 0.10106 0.10899 0.12502 0.13126 0.15409 0.15465 0.15781 0.15946 0.15988 0.15997 0.15998 0.16000 0.16001 0.16003 0.16005 0.16008 0.16017 0.16022 0.16075 0.16206 0.16400 0.17344 0.18706 0.20854 0.21778 0.21953 0.22004 0.22308 0.22759 0.23160 0.23380 0.23518 0.24332 0.24440 0.24862 0.25093 0.25298 0.25567 0.26397 0.27994 0.29427 0.29940 0.31168 0.31430 0.32471 0.32962 0.33856 0.34196 0.34647 0.34704 0.34707 0.34722 0.34857 0.35135 0.35294 0.35424 0.35487 0.35605 0.35640 0.35706 0.35718 0.35744 0.35770 0.35777 0.35792 0.35813 0.35877 0.36075 0.36524 0.40134 0.41098 0.42816 0.43537 0.43666 0.44104 0.47115 0.47520 0.47774 0.47866 0.47936 0.48114 0.48255 0.51297 0.51941 0.53887 0.56927 0.62222 1.03921 1.35251 2.87503 -3.30130605e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.29867 3.30053 2.58843 2.71683 2.27886 2.59998 2.62103 2.17668 2.86040 2.89587 2.86613 2.86871 2.88796 2.78566 2.04809 2.79238 2.04649 2.06723 2.05782 2.06843 2.06648 2.06197 2.06748 2.51587 2.04804 2.88633 2.77508 2.06935 2.62581 2.63906 2.63699 2.04108 2.63105 2.04872 2.63022 2.63188 2.04786 2.04608 2.63660 2.62976 2.63148 2.04640 2.63437 2.04680 2.63496 2.04767 2.63340 2.04849 2.04547 2.03462 2.09376 2.05367 2.08659 2.09829 2.02248 1.98055 2.13764 1.99268 2.07979 1.98321 2.01684 2.12324 2.01645 2.06940 2.04777 1.98873 1.90775 1.96115 1.92674 1.89390 1.88254 1.88984 1.92049 1.97080 1.92012 1.88216 1.88535 1.88244 2.18722 2.06700 2.02895 2.14926 1.91401 2.21991 1.99078 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0.00008 0.00010 0.00009 0.00010 0.00009 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 3.29867 3.30053 2.58843 2.71683 2.27886 2.59998 2.62103 2.17668 2.86040 2.89586 2.86613 2.86871 2.88797 2.78566 2.04809 2.79238 2.04649 2.06723 2.05782 2.06843 2.06648 2.06197 2.06748 2.51587 2.04804 2.88633 2.77507 2.06935 2.62581 2.63906 2.63699 2.04108 2.63106 2.04872 2.63022 2.63188 2.04786 2.04608 2.63660 2.62976 2.63149 2.04640 2.63437 2.04680 2.63496 2.04767 2.63340 2.04849 2.04547 2.03462 2.09376 2.05366 2.08659 2.09829 2.02249 1.98055 2.13764 1.99267 2.07979 1.98321 2.01684 2.12326 2.01645 2.06940 2.04776 1.98872 1.90775 1.96115 1.92673 1.89390 1.88254 1.88984 1.92049 1.97080 1.92012 1.88216 1.88535 1.88244 2.18722 2.06700 2.02895 2.14926 1.91401 2.21991 1.99079 2.16016 2.13222 1.96420 1.85823 1.89507 1.95838 1.89539 1.89034 2.09894 2.08260 2.10092 2.08548 2.11256 2.08513 2.08533 2.10082 2.09700 2.12943 2.04559 2.10711 2.10672 2.08962 2.08679 2.08038 2.07840 2.12440 2.12824 2.04258 2.11070 2.07932 2.09492 2.10893 2.08271 2.07636 2.12409 2.10401 2.08598 2.09319 2.10116 2.08688 2.09514 2.08843 2.09688 2.09787 3.11817 3.16880 -0.02615 3.11313 -1.58473 2.54599 0.51407 0.60764 -2.58306 0.77835 -2.42475 -2.47045 0.10920 0.05192 2.63157 0.00142 2.53873 -2.48850 0.04881 1.53765 -0.56594 -2.67754 2.75776 0.65416 -1.45744 -1.02102 -3.12461 1.04697 2.75279 0.64886 -1.45515 1.54970 -0.55423 -2.65824 -0.98372 -3.08764 1.09153 2.35947 -0.14123 -0.11142 -2.61212 2.19608 -0.94006 -2.83497 0.31207 -0.37646 2.77058 2.34149 -0.80253 -2.72594 0.41322 -0.20456 2.93460 0.00154 3.13727 3.13780 -0.00966 0.11873 -3.06372 2.21425 -0.96820 -1.97987 1.12086 3.07595 -0.05967 -0.02435 3.12321 -3.09916 0.05042 0.00152 -3.13207 3.12024 0.02945 -0.02723 -3.11802 0.01677 -3.13588 -3.13280 -0.00227 -3.10461 0.03900 -0.01145 3.13215 -0.01181 3.12771 3.14082 -0.00284 3.08162 -0.06456 0.00390 3.14091 -3.07670 0.05839 0.00405 3.13913 -0.00913 3.13541 3.13708 -0.00156 -0.00687 3.14061 3.14141 0.00571 0.00637 -3.13848 -3.13819 0.00015 0.00173 -3.13660 3.13740 -0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000352 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.885348e-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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7456 1.7466 1.3697 1.4377 1.2059 1.3758 1.387 1.1518 1.5137 1.5324 1.5167 1.5181 1.5282 1.4741 1.0838 1.4777 1.083 1.0939 1.0889 1.0946 1.0935 1.0911 1.0941 1.3313 1.0838 1.5274 1.4685 1.0951 1.3895 1.3965 1.3954 1.0801 1.3923 1.0841 1.3919 1.3927 1.0837 1.0827 1.3952 1.3916 1.3925 1.0829 1.3941 1.0831 1.3944 1.0836 1.3935 1.084 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 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119.1362 120.0304 120.8328 119.3307 118.9668 121.7014 120.551 119.5175 119.9313 120.3876 119.569 120.0426 119.6578 120.1425 120.1994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 41 -1 178.6573 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -1.4984 178.3694 -90.7933 145.8796 29.4591 34.8179 -147.9951 44.5939 -138.9296 -141.5464 6.2568 2.9752 150.7784 0.0814 145.4577 -142.58 2.7962 88.1007 -32.4262 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0593436453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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0.2052335 0.1160878 0.0830170 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= 758 757 757 758 758 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.14D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.22D-07 NBFU= 744 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= 758 758 758 758 758 MxSgAt= 47 MxSgA2= 47. 1 8.90601691e-01 6.38067621e-02 4.89440221e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002365131 -0.000209413 0.014348989 -0.009663004 0.006829734 -0.008283298 -0.003574805 -0.002247954 -0.012766255 0.002247092 0.000770858 0.014282877 0.003009081 0.010878167 -0.005264537 0.004895893 -0.002423934 -0.005904289 -0.002077800 -0.006431662 0.001476462 -0.004122945 0.006628821 0.003706507 0.006189139 0.002079730 -0.006326724 0.001130999 -0.001794701 0.003813963 -0.001950097 -0.002028498 -0.003537672 0.003942812 -0.000660492 -0.003615505 -0.010261528 -0.002140384 -0.002325808 0.004946039 -0.002079217 -0.002335359 0.011228917 -0.000494595 0.001510662 0.000047211 0.000061868 0.000718758 -0.001791915 -0.000488173 0.002957409 -0.004421302 -0.001582625 -0.002922921 0.004249888 -0.003332544 0.001577132 0.005132779 -0.004444405 0.002038404 0.004574530 0.001702908 0.002107060 0.002234754 0.004939774 0.000837019 -0.006604856 -0.001903466 0.000426561 0.002852640 -0.001735188 0.004422263 0.000366294 0.003166675 -0.004354076 -0.001567941 -0.002633162 0.004467384 -0.003662947 0.001987992 -0.003179066 -0.005247636 -0.000273563 0.001749791 0.000600069 -0.000383938 -0.000326857 0.001291159 0.000304414 0.000807271 -0.002084847 -0.000728571 0.000516342 0.001771051 0.002012271 0.000140833 0.001258014 -0.001599394 -0.000904218 0.001167750 -0.001788834 -0.000159824 -0.000121304 0.001159771 -0.000914017 -0.001738670 -0.000459822 0.001237359 -0.000101693 -0.000248750 -0.000638405 -0.002237675 0.000081429 0.000175296 -0.000046457 -0.000476670 0.000947699 0.000420347 -0.000966043 0.000056728 0.001376434 0.000469860 0.000604602 -0.001144887 0.001036309 -0.000118417 0.001117718 0.000078161 -0.000835499 0.001527157 0.000114631 -0.000407615 -0.000535989 -0.000725062 0.001106635 -0.001124621 0.000558465 -0.000976737 -0.001129718 -0.000580777 0.000063095 0.014348989 0.003781086 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.92579505729 -2050.94586391403 -0.020068856732 -2050.94525651041 0.000607403615 -2050.94624741827 -0.000990907858 -2050.94625787308 -0.000010454811 -2050.94626234687 -0.000004473795 -2050.94626379006 -0.000001443190 -2050.94626391765 -0.000000127588 -2050.94626392737 -0.000000009713 -2050.94626392878 -0.000000001415 -2050.94626392866 0.000000000120 -2050.94626392908 -0.000000000424 -2050.94626392859 0.000000000498 -2050.94626392903 -0.000000000443 -2050.94626392893 0.000000000099 -2050.94626393 15 2.044045225040e+03 -1.057451775196e+04 3.601462698552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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) PT440464.700S 2024-09-21T04:35:02.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.077300 0.289782 0.226109 -0.136714 0.047611 -0.251262 0.465677 0.809038 -0.089415 -0.525078 -0.423899 -1.356134 -1.175356 0.005396 0.948819 0.895179 -0.548421 0.563869 -0.123407 -1.341216 -0.303170 -0.143775 -0.851940 0.205754 -0.052068 0.134351 -0.329549 0.155791 0.173084 0.167063 0.148302 0.171083 0.148323 0.154496 0.130140 0.152084 0.159012 0.221218 0.150689 0.121933 0.134757 0.131632 0.148165 0.128754 0.133197 0.129087 0.123711 -0.00000 -101.58269 -101.58040 -19.20190 -19.17647 -19.14117 -14.33197 -10.33323 -10.30117 -10.30092 -10.25600 -10.24801 -10.22858 -10.22697 -10.21949 -10.21918 -10.21713 -10.21641 -10.19694 -10.19541 -10.19287 -10.19040 -10.18771 -10.18738 -10.18693 -10.18654 -10.18509 -10.18071 -10.17854 -9.49730 -9.49491 -7.26212 -7.25985 -7.25198 -7.25164 -7.24948 -7.24926 -1.14188 -1.09635 -1.05772 -0.93652 -0.93055 -0.91307 -0.88837 -0.86847 -0.85375 -0.82477 -0.78893 -0.78021 -0.76899 -0.76297 -0.75432 -0.73924 -0.71569 -0.68696 -0.65477 -0.63695 -0.62458 -0.61355 -0.60463 -0.58873 -0.57938 -0.57007 -0.54713 -0.53600 -0.53086 -0.51040 -0.50594 -0.50332 -0.49842 -0.49437 -0.48553 -0.48135 -0.47130 -0.46170 -0.45739 -0.45643 -0.44278 -0.43935 -0.42982 -0.42498 -0.42429 -0.41917 -0.41632 -0.40884 -0.40354 -0.39977 -0.39566 -0.38485 -0.38336 -0.37951 -0.37391 -0.37263 -0.36574 -0.36014 -0.35769 -0.35428 -0.34696 -0.34358 -0.34168 -0.33759 -0.33144 -0.31829 -0.30809 -0.27969 -0.26997 -0.26793 -0.26062 -0.23801 -0.04521 -0.04075 -0.03519 -0.02825 -0.02507 -0.02204 -0.01477 -0.01066 -0.01030 0.00113 0.00484 0.00676 0.01022 0.01607 0.01641 0.02098 0.02587 0.03155 0.03310 0.03389 0.03677 0.04377 0.04468 0.04913 0.05076 0.05358 0.05699 0.06005 0.06224 0.06735 0.07346 0.07684 0.07784 0.08112 0.08552 0.08786 0.09188 0.09283 0.09573 0.09885 0.10191 0.10341 0.10628 0.10919 0.11042 0.11334 0.11392 0.11671 0.11936 0.12176 0.12598 0.12767 0.13123 0.13237 0.13455 0.13769 0.14038 0.14301 0.14554 0.14604 0.14956 0.15220 0.15334 0.15554 0.15869 0.15958 0.16200 0.16410 0.16596 0.16974 0.17505 0.17862 0.17894 0.18229 0.18400 0.18588 0.18915 0.19130 0.19223 0.19505 0.19884 0.20109 0.20257 0.20616 0.20669 0.20847 0.21210 0.21444 0.21830 0.22027 0.22123 0.22385 0.22479 0.22759 0.22815 0.22972 0.23332 0.23406 0.23649 0.23892 0.24147 0.24490 0.24826 0.25047 0.25162 0.25308 0.25574 0.25727 0.25968 0.26332 0.26607 0.26810 0.26866 0.27018 0.27197 0.27485 0.27660 0.27784 0.28412 0.28518 0.28654 0.29150 0.29390 0.29618 0.29735 0.30259 0.30323 0.30615 0.30932 0.31026 0.31512 0.31898 0.32241 0.32266 0.32535 0.33171 0.33601 0.33828 0.34117 0.34587 0.34903 0.35428 0.35669 0.35941 0.36105 0.36302 0.36830 0.37248 0.37851 0.38321 0.38555 0.39153 0.39537 0.40294 0.40672 0.40910 0.41475 0.42934 0.43127 0.43856 0.44437 0.45336 0.45894 0.46089 0.46468 0.46965 0.47501 0.48259 0.48810 0.49026 0.49372 0.50368 0.50837 0.51128 0.51446 0.52416 0.52743 0.53652 0.53813 0.54311 0.54911 0.55405 0.56629 0.56752 0.56893 0.57090 0.57395 0.58081 0.58590 0.59002 0.59136 0.59736 0.60019 0.60546 0.61084 0.61281 0.61685 0.61991 0.62663 0.63134 0.63739 0.64190 0.64470 0.64854 0.65446 0.65871 0.66644 0.66892 0.67136 0.67196 0.67910 0.67973 0.68502 0.69081 0.69392 0.69550 0.69738 0.70388 0.70679 0.70806 0.71488 0.71587 0.71765 0.72577 0.72874 0.73457 0.73865 0.74370 0.74596 0.75194 0.75457 0.75818 0.76342 0.76851 0.76984 0.77320 0.77770 0.78433 0.78812 0.79524 0.79988 0.80473 0.80536 0.81164 0.81190 0.81789 0.82533 0.82770 0.83407 0.83422 0.84852 0.85321 0.86174 0.86390 0.87087 0.87579 0.88475 0.89232 0.89979 0.90544 0.91155 0.91445 0.91607 0.92324 0.92768 0.93154 0.94162 0.94308 0.94977 0.95037 0.95753 0.96122 0.96926 0.97259 0.98838 0.99093 0.99426 1.00387 1.01131 1.01526 1.02217 1.02667 1.02843 1.03524 1.03635 1.04651 1.05292 1.05850 1.06714 1.07036 1.07222 1.07534 1.08822 1.09626 1.10047 1.10262 1.11351 1.12292 1.13249 1.14157 1.14971 1.15424 1.15924 1.18157 1.18692 1.19211 1.20259 1.21048 1.22308 1.22938 1.25084 1.26546 1.27274 1.28455 1.28766 1.29512 1.30827 1.31244 1.31832 1.32901 1.33170 1.34783 1.36106 1.36589 1.39060 1.40274 1.40611 1.41862 1.42835 1.43989 1.44485 1.44780 1.46297 1.46695 1.47516 1.47827 1.48894 1.50005 1.50388 1.51241 1.51458 1.52234 1.53034 1.53749 1.54101 1.54585 1.55385 1.56487 1.56718 1.57695 1.57952 1.58515 1.58736 1.59618 1.59943 1.60282 1.61185 1.62351 1.63221 1.64363 1.64840 1.65622 1.66085 1.66194 1.66481 1.67119 1.68006 1.69073 1.69741 1.70881 1.71158 1.71209 1.72039 1.73112 1.74022 1.74101 1.74628 1.75853 1.76158 1.76964 1.77696 1.78469 1.79169 1.80165 1.80242 1.82385 1.83615 1.83938 1.84445 1.85692 1.85988 1.87877 1.88333 1.88961 1.89451 1.90812 1.91260 1.91825 1.93033 1.93111 1.94292 1.94405 1.95162 1.95593 1.96814 1.97502 1.97634 1.97931 1.99093 1.99400 1.99901 2.00385 2.01349 2.02129 2.02466 2.03136 2.04335 2.05227 2.06500 2.07548 2.08132 2.08532 2.09177 2.09787 2.10526 2.10860 2.12312 2.13904 2.15005 2.15651 2.17781 2.17857 2.20904 2.21993 2.22110 2.24336 2.26310 2.27179 2.28069 2.29264 2.30245 2.31735 2.32750 2.33653 2.33936 2.34346 2.35430 2.38052 2.38746 2.40192 2.40725 2.41119 2.43110 2.44123 2.45397 2.46759 2.47554 2.48375 2.48995 2.50017 2.50434 2.51107 2.51413 2.53349 2.54368 2.55801 2.56219 2.60416 2.60832 2.61458 2.61989 2.63047 2.63961 2.65024 2.65408 2.66145 2.66563 2.67279 2.70066 2.70128 2.70299 2.71362 2.71757 2.72381 2.72591 2.73809 2.75115 2.75600 2.76072 2.76443 2.77092 2.77740 2.78441 2.79198 2.79850 2.80550 2.81463 2.82341 2.82910 2.83590 2.84430 2.84710 2.85461 2.86273 2.87073 2.87665 2.88561 2.89308 2.90690 2.91449 2.92616 2.93713 2.94021 2.94218 2.96058 2.96588 2.97350 2.98691 2.99974 3.00243 3.01938 3.04073 3.05636 3.06538 3.07273 3.08621 3.09617 3.10546 3.10670 3.12890 3.14207 3.15635 3.16160 3.17416 3.17845 3.19060 3.19783 3.21505 3.23965 3.24573 3.27043 3.28851 3.33103 3.34968 3.36195 3.36968 3.37812 3.39913 3.41597 3.45915 3.46505 3.52444 3.54089 3.55464 3.57093 3.60152 3.61519 3.63185 3.64171 3.65767 3.68077 3.70499 3.72675 3.77033 3.78247 3.80865 3.82300 3.83821 3.86306 3.93859 3.97662 3.99122 4.01258 4.02412 4.03694 4.06220 4.10027 4.13792 4.14647 4.15508 4.17216 4.18784 4.21323 4.24883 4.29056 4.30469 4.51667 4.53914 4.61988 4.83822 4.84914 5.11077 5.12934 5.14857 5.27824 5.41243 5.43831 5.65907 5.88753 5.89395 9.78147 9.80164 23.52971 23.58518 23.61993 23.75428 23.78195 23.85777 23.86251 23.93767 23.94901 23.95374 23.95983 23.97273 23.97627 23.98985 24.06265 24.07273 24.08567 24.09641 24.17665 24.17899 24.19372 24.34154 25.93367 25.97113 25.99938 26.11201 26.61469 26.71907 35.87773 49.91635 49.98136 50.02014 215.77777 215.80057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.095666 0.266564 0.219240 -0.146455 0.026943 -0.249075 0.401769 0.587538 -0.057423 -0.519643 -0.422300 -1.277708 -1.132139 0.133935 0.959067 0.756423 -0.586371 0.321600 -0.372588 -0.706539 -0.238673 -0.260280 -0.764190 0.303624 -0.007887 -0.007415 -0.449984 0.257028 0.175580 0.170494 0.150664 0.168368 0.147582 0.158090 0.128147 0.154376 0.156359 0.232151 0.163779 0.129162 0.136302 0.134185 0.140931 0.130007 0.139773 0.131701 0.121623 -0.00000 9.43104045e-01 2.24826457e-02 2.71095677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3971 0.0571 0.6891 2.4949 -188.3943 -181.7734 -180.0715 17.8417 -15.2349 5.7782 -4.9812 1.6397 3.3416 17.8417 -15.2349 5.7782 24.5462 16.7384 1.2208 76.9368 -80.8869 73.9987 45.2176 -19.5389 9.5468 -26.0323 -10467.2647 -5946.8378 -1118.0124 487.9673 -428.7489 243.9856 156.4423 -4.7858 42.0965 -2845.1892 -1973.4276 -1172.2638 165.8348 -166.3907 42.7102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Cypermethrin-beta CONF6 gas EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 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Optimization Cypermethrin-beta CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7456 1.7466 1.3697 1.4377 1.2059 1.3758 1.387 1.1518 1.5137 1.5324 1.5167 1.5181 1.5282 1.4741 1.0838 1.4777 1.083 1.0939 1.0889 1.0946 1.0935 1.0911 1.0941 1.3313 1.0838 1.5274 1.4685 1.0951 1.3895 1.3965 1.3954 1.0801 1.3923 1.0841 1.3919 1.3927 1.0837 1.0827 1.3952 1.3916 1.3925 1.0829 1.3941 1.0831 1.3944 1.0836 1.3935 1.084 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.575 119.9635 117.6663 119.553 120.2234 115.8798 113.477 122.4779 114.172 119.1631 113.6295 115.5565 121.653 115.534 118.5682 117.3284 113.9456 109.3059 112.3658 110.3938 108.5126 107.8615 108.2799 110.0358 112.9187 110.0145 107.84 108.0225 107.8557 125.3187 118.4305 116.2501 123.1432 109.6649 127.1917 114.0635 123.7684 122.1673 112.541 106.4687 108.5797 112.2069 108.598 108.3087 120.2604 119.3238 120.374 119.4892 121.0407 119.4692 119.4809 120.3682 120.1494 122.0073 117.2037 120.7285 120.7063 119.7264 119.5643 119.1972 119.0836 121.7191 121.9391 117.0312 120.9341 119.1362 120.0304 120.8328 119.3307 118.9668 121.7014 120.551 119.5175 119.9313 120.3876 119.569 120.0426 119.6578 120.1425 120.1994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 41 41 -1 -2 178.6573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.5587 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -1.4984 178.3694 -90.7933 145.8796 29.4591 34.8179 -147.9951 44.5939 -138.9296 -141.5464 6.2568 2.9752 150.7784 0.0814 145.4577 -142.58 2.7962 88.1007 -32.4262 -153.4122 158.0075 37.4807 -83.5054 -58.5012 -179.0281 59.9859 157.7205 37.1744 -83.3766 88.7888 -31.7573 -152.3084 -56.3649 -176.9111 62.5379 135.1884 -8.092 -6.3826 -149.663 125.8264 -53.862 -162.4318 17.8799 -21.5696 158.7421 134.156 -45.983 -156.1867 23.6744 -11.721 168.1401 0.0884 179.752 179.7828 -0.5536 6.7976 -175.5429 126.8618 -55.4788 -113.4441 64.2153 176.2394 -3.418 -1.3953 178.9473 -177.57 2.8883 0.0867 -179.4549 178.7775 1.6881 -1.5596 -178.649 0.9612 -179.6725 -179.4961 -0.1298 -177.8817 2.234 -0.6567 179.459 -0.6769 179.2042 179.9558 -0.1631 176.5646 -3.6983 0.2238 179.9609 -176.2827 3.3449 0.2315 179.8591 -0.523 179.646 179.742 -0.089 -0.3938 179.9439 179.9891 0.3268 0.3644 -179.8223 -179.8053 0.008 0.0995 -179.7137 179.7602 -0.053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00099 0.00181 0.00241 0.00284 0.00411 0.01438 0.01569 0.01675 0.01713 0.01737 0.01768 0.01832 0.01853 0.01917 0.01988 0.02072 0.02127 0.02140 0.02263 0.02267 0.02320 0.02440 0.02591 0.02654 0.02705 0.02721 0.02795 0.02924 0.02965 0.03080 0.03160 0.03351 0.03813 0.04426 0.04530 0.04606 0.04740 0.05551 0.05645 0.06310 0.06472 0.06862 0.07362 0.07912 0.08703 0.09565 0.10302 0.10777 0.10919 0.11187 0.11404 0.11496 0.11825 0.11904 0.12012 0.12152 0.12206 0.12426 0.12564 0.12655 0.12768 0.12962 0.13979 0.14355 0.15058 0.15825 0.16098 0.17423 0.17641 0.18103 0.18362 0.18470 0.18611 0.18976 0.19366 0.19628 0.19745 0.20906 0.21005 0.21816 0.22119 0.22515 0.23264 0.24532 0.25724 0.26396 0.27002 0.29131 0.29626 0.29911 0.30017 0.30436 0.31787 0.32047 0.32910 0.32929 0.33097 0.33380 0.33692 0.33837 0.34191 0.34403 0.34832 0.35213 0.35457 0.35484 0.35553 0.35630 0.35750 0.35805 0.35852 0.35942 0.35960 0.36080 0.36197 0.36651 0.37102 0.38784 0.39627 0.40387 0.41563 0.43469 0.45619 0.46399 0.46531 0.46729 0.47546 0.50420 0.51020 0.56215 0.62466 0.85762 1.25471 2.62124 Angle between quadratic step and forces= 83.45 degrees. 1 2 0.00007231 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.29867 3.30053 2.58843 2.71683 2.27886 2.59998 2.62103 2.17668 2.86040 2.89587 2.86613 2.86871 2.88796 2.78566 2.04809 2.79238 2.04649 2.06723 2.05782 2.06843 2.06648 2.06197 2.06748 2.51587 2.04804 2.88633 2.77508 2.06935 2.62581 2.63906 2.63699 2.04108 2.63105 2.04872 2.63022 2.63188 2.04786 2.04608 2.63660 2.62976 2.63148 2.04640 2.63437 2.04680 2.63496 2.04767 2.63340 2.04849 2.04547 2.03462 2.09376 2.05367 2.08659 2.09829 2.02248 1.98055 2.13764 1.99268 2.07979 1.98321 2.01684 2.12324 2.01645 2.06940 2.04777 1.98873 1.90775 1.96115 1.92674 1.89390 1.88254 1.88984 1.92049 1.97080 1.92012 1.88216 1.88535 1.88244 2.18722 2.06700 2.02895 2.14926 1.91401 2.21991 1.99078 2.16017 2.13222 1.96421 1.85823 1.89507 1.95838 1.89539 1.89034 2.09894 2.08259 2.10092 2.08548 2.11256 2.08513 2.08533 2.10082 2.09700 2.12943 2.04559 2.10711 2.10672 2.08962 2.08679 2.08038 2.07840 2.12440 2.12824 2.04258 2.11070 2.07932 2.09493 2.10893 2.08271 2.07636 2.12409 2.10401 2.08597 2.09320 2.10116 2.08687 2.09514 2.08842 2.09688 2.09788 3.11816 3.16880 -0.02615 3.11313 -1.58464 2.54608 0.51416 0.60769 -2.58300 0.77831 -2.42478 -2.47045 0.10920 0.05193 2.63158 0.00142 2.53872 -2.48849 0.04880 1.53765 -0.56594 -2.67755 2.75775 0.65416 -1.45744 -1.02104 -3.12463 1.04695 2.75274 0.64882 -1.45520 1.54966 -0.55427 -2.65828 -0.98375 -3.08768 1.09149 2.35948 -0.14123 -0.11140 -2.61211 2.19608 -0.94007 -2.83497 0.31206 -0.37646 2.77057 2.34146 -0.80255 -2.72597 0.41320 -0.20457 2.93460 0.00154 3.13726 3.13780 -0.00966 0.11864 -3.06380 2.21416 -0.96829 -1.97997 1.12077 3.07596 -0.05966 -0.02435 3.12322 -3.09918 0.05041 0.00151 -3.13208 3.12026 0.02946 -0.02722 -3.11801 0.01678 -3.13588 -3.13280 -0.00227 -3.10462 0.03899 -0.01146 3.13215 -0.01181 3.12770 3.14082 -0.00285 3.08163 -0.06455 0.00391 3.14091 -3.07671 0.05838 0.00404 3.13913 -0.00913 3.13541 3.13709 -0.00155 -0.00687 3.14061 3.14140 0.00570 0.00636 -3.13849 -3.13819 0.00014 0.00174 -3.13660 3.13741 -0.00092 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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2.86041 2.89586 2.86613 2.86871 2.88797 2.78566 2.04808 2.79239 2.04649 2.06723 2.05782 2.06843 2.06649 2.06198 2.06748 2.51587 2.04804 2.88633 2.77507 2.06935 2.62581 2.63906 2.63699 2.04108 2.63105 2.04872 2.63021 2.63188 2.04786 2.04608 2.63660 2.62976 2.63149 2.04640 2.63437 2.04680 2.63496 2.04767 2.63340 2.04849 2.04547 2.03461 2.09375 2.05365 2.08660 2.09829 2.02250 1.98055 2.13764 1.99268 2.07978 1.98322 2.01685 2.12327 2.01644 2.06941 2.04774 1.98872 1.90775 1.96115 1.92674 1.89390 1.88254 1.88984 1.92049 1.97081 1.92012 1.88216 1.88535 1.88243 2.18722 2.06700 2.02895 2.14926 1.91401 2.21992 1.99079 2.16016 2.13222 1.96420 1.85823 1.89507 1.95838 1.89539 1.89035 2.09894 2.08259 2.10092 2.08548 2.11256 2.08513 2.08534 2.10082 2.09700 2.12942 2.04560 2.10711 2.10672 2.08962 2.08679 2.08038 2.07840 2.12440 2.12824 2.04258 2.11070 2.07932 2.09493 2.10893 2.08271 2.07636 2.12409 2.10401 2.08598 2.09319 2.10116 2.08688 2.09514 2.08842 2.09688 2.09788 3.11816 3.16880 -0.02614 3.11313 -1.58468 2.54604 0.51411 0.60782 -2.58289 0.77822 -2.42487 -2.47046 0.10919 0.05190 2.63155 0.00143 2.53875 -2.48850 0.04882 1.53766 -0.56593 -2.67753 2.75776 0.65417 -1.45743 -1.02101 -3.12460 1.04698 2.75282 0.64889 -1.45512 1.54972 -0.55421 -2.65822 -0.98370 -3.08763 1.09155 2.35945 -0.14123 -0.11144 -2.61212 2.19607 -0.94008 -2.83500 0.31204 -0.37647 2.77057 2.34155 -0.80248 -2.72587 0.41328 -0.20451 2.93464 0.00154 3.13727 3.13779 -0.00967 0.11857 -3.06386 2.21409 -0.96834 -1.98004 1.12072 3.07597 -0.05964 -0.02435 3.12322 -3.09919 0.05040 0.00152 -3.13208 3.12023 0.02946 -0.02724 -3.11802 0.01677 -3.13588 -3.13280 -0.00227 -3.10460 0.03901 -0.01145 3.13215 -0.01181 3.12771 3.14082 -0.00284 3.08162 -0.06455 0.00390 3.14091 -3.07670 0.05839 0.00404 3.13914 -0.00913 3.13541 3.13709 -0.00156 -0.00687 3.14062 3.14140 0.00571 0.00636 -3.13849 -3.13819 0.00014 0.00173 -3.13660 3.13740 -0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000262 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.622420e-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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7456 1.7466 1.3697 1.4377 1.2059 1.3758 1.387 1.1518 1.5137 1.5324 1.5167 1.5181 1.5282 1.4741 1.0838 1.4777 1.083 1.0939 1.0889 1.0946 1.0935 1.0911 1.0941 1.3313 1.0838 1.5274 1.4685 1.0951 1.3895 1.3965 1.3954 1.0801 1.3923 1.0841 1.3919 1.3927 1.0837 1.0827 1.3952 1.3916 1.3925 1.0829 1.3941 1.0831 1.3944 1.0836 1.3935 1.084 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.575 119.9635 117.6663 119.553 120.2234 115.8798 113.477 122.4779 114.172 119.1631 113.6295 115.5565 121.653 115.534 118.5682 117.3284 113.9456 109.3059 112.3658 110.3938 108.5126 107.8615 108.2799 110.0358 112.9187 110.0145 107.84 108.0225 107.8557 125.3187 118.4305 116.2501 123.1432 109.6649 127.1917 114.0635 123.7684 122.1673 112.541 106.4687 108.5797 112.2069 108.598 108.3087 120.2604 119.3238 120.374 119.4892 121.0407 119.4692 119.4809 120.3682 120.1494 122.0073 117.2037 120.7285 120.7063 119.7264 119.5643 119.1972 119.0836 121.7191 121.9391 117.0312 120.9341 119.1362 120.0304 120.8328 119.3307 118.9668 121.7014 120.551 119.5175 119.9313 120.3876 119.569 120.0426 119.6578 120.1425 120.1994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 41 -1 178.6573 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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-153.4122 158.0075 37.4807 -83.5054 -58.5012 -179.0281 59.9859 157.7205 37.1744 -83.3766 88.7888 -31.7573 -152.3084 -56.3649 -176.9111 62.5379 135.1884 -8.092 -6.3826 -149.663 125.8264 -53.862 -162.4318 17.8799 -21.5696 158.7421 134.156 -45.983 -156.1867 23.6744 -11.721 168.1401 0.0884 179.752 179.7828 -0.5536 6.7976 -175.5429 126.8618 -55.4788 -113.4441 64.2153 176.2394 -3.418 -1.3953 178.9473 -177.57 2.8883 0.0867 -179.4549 178.7775 1.6881 -1.5596 -178.649 0.9612 -179.6725 -179.4961 -0.1298 -177.8817 2.234 -0.6567 179.459 -0.6769 179.2042 179.9558 -0.1631 176.5646 -3.6983 0.2238 179.9609 -176.2827 3.3449 0.2315 179.8591 -0.523 179.646 179.742 -0.089 -0.3938 179.9439 179.9891 0.3268 0.3644 -179.8223 -179.8053 0.008 0.0995 -179.7137 179.7602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 774 A 746 A 746 1194 774 108 108 2878.1219114986 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0583470561 0.000000 2.929812 0.000000 6.578860 7.204511 0.000000 5.325589 6.841367 2.266410 0.000000 7.124768 7.333893 5.027240 5.428562 0.000000 9.913544 10.411469 3.342570 5.061461 6.865074 0.000000 4.358895 5.210526 3.637637 3.154026 7.216757 6.547395 0.000000 3.163577 4.108828 3.709259 2.998521 6.146799 6.975148 1.513659 0.000000 4.655010 5.260422 2.328500 2.406672 5.813237 5.500334 1.532427 1.528243 0.000000 4.893812 6.354075 4.184248 3.105571 8.026243 6.778816 1.516690 2.592961 2.643591 0.000000 5.082934 5.266048 4.577183 4.587644 8.234701 7.162392 1.518058 2.619611 2.585271 2.537583 0.000000 2.720848 2.701641 4.699143 4.332832 6.255721 7.948189 2.619247 1.474107 2.589224 3.876069 3.055661 0.000000 5.394692 6.397878 1.369736 1.205923 5.261953 4.563618 2.628391 2.584341 1.477666 3.071779 3.873013 3.799052 0.000000 1.745581 1.746563 5.868333 5.214336 6.656325 9.169514 3.711758 2.492919 3.828350 4.738609 4.121244 1.331340 4.888931 0.000000 7.581094 8.424906 1.437684 2.686618 4.953887 2.619973 4.894456 4.926961 3.669786 5.156010 5.927524 5.977898 2.388529 7.058384 0.000000 7.735194 8.506616 2.466453 3.376867 3.678901 3.490552 5.836154 5.491441 4.455087 6.232148 6.937466 6.342575 3.238357 7.265949 1.527380 0.000000 8.859381 9.486289 2.328194 3.977198 5.957124 1.151849 5.719564 6.008482 4.588797 5.969849 6.503204 7.016114 3.524941 8.192834 1.468507 2.486941 0.000000 6.932569 7.486839 2.785685 3.543357 2.423922 4.603738 5.675539 5.008455 4.208370 6.314318 6.756354 5.598304 3.291356 6.396307 2.530346 1.389517 3.604116 0.000000 8.921125 9.800937 3.755079 4.458954 4.157470 3.759255 7.145311 6.821471 5.814427 7.400620 8.275514 7.697536 4.520732 8.566700 2.524375 1.396530 3.017845 2.417324 0.000000 7.472279 7.960666 4.180700 4.698678 1.375849 5.681938 6.879789 6.026791 5.433835 7.533304 7.972965 6.436792 4.592447 7.037543 3.809760 2.405608 4.774145 1.395433 2.782750 0.000000 9.346665 10.158412 4.874303 5.428019 3.638687 5.014641 8.131072 7.597015 6.748683 8.465881 9.287970 8.320052 5.538693 9.049809 3.804595 2.408851 4.343126 2.784355 1.392294 2.401704 0.000000 8.692858 9.325945 5.055755 5.535601 2.362433 5.860928 8.024484 7.261276 6.597820 8.531808 9.164177 7.774211 5.577492 8.371380 4.317263 2.790886 5.081146 2.422670 2.420439 1.391851 1.392730 0.000000 5.847465 6.035668 4.998586 5.085113 1.386989 7.416074 6.477125 5.235715 5.203580 7.356654 7.477491 5.167962 4.915988 5.406520 5.257660 4.258266 6.420633 2.897484 5.029522 2.392255 4.749568 3.579849 0.000000 4.886653 5.702337 4.855279 4.326591 2.432668 7.576616 5.865536 4.558796 4.772021 6.554100 7.031221 4.672909 4.425583 4.798939 5.142400 4.332358 6.485784 3.149842 5.155603 2.953212 5.038300 4.060706 1.395228 0.000000 5.862706 5.402969 5.726611 6.011828 2.369540 8.204279 6.806009 5.509664 5.604011 7.882686 7.585120 5.066570 5.652967 5.172839 6.213287 5.337083 7.272405 3.948435 6.193403 3.537075 5.927889 4.719602 1.391607 2.424749 0.000000 3.679421 4.590006 5.473374 4.675465 3.688087 8.498013 5.575601 4.117432 4.763513 6.301423 6.662830 3.965610 4.770532 3.758497 6.021736 5.461510 7.392151 4.320599 6.407730 4.306987 6.398465 5.452169 2.403687 1.392522 2.788685 0.000000 4.899039 4.219814 6.263068 6.265736 3.649153 9.066506 6.560688 5.152775 5.600984 7.673824 7.250552 4.428281 5.928502 4.229066 6.960422 6.289537 8.094636 4.935453 7.268657 4.727550 7.119051 5.958452 2.404274 2.791768 1.394050 2.410216 0.000000 3.686175 3.705112 6.152043 5.671137 4.165413 9.204011 5.953306 4.456978 5.199639 6.906388 6.782710 3.826303 5.530295 3.400951 6.879583 6.347130 8.152144 5.093526 7.365599 5.041727 7.324771 6.268237 2.780680 2.420182 2.418822 1.394359 1.393537 0.000000 2.784937 4.469952 3.979366 2.645526 6.011681 7.251345 2.193008 1.083800 2.199526 2.688133 3.510582 2.173950 2.689599 2.740786 4.973882 5.420731 6.208539 4.953378 6.656756 5.872241 7.366760 7.031939 5.078229 4.151967 5.536041 3.665093 5.179630 4.271129 0.000000 5.227403 5.238161 2.408086 3.281110 5.756414 5.335716 2.225267 2.242304 1.082955 3.523428 2.690652 2.767406 2.157608 4.080775 3.840340 4.564085 4.537643 4.235080 5.949025 5.445764 6.853162 6.651421 5.212589 5.062637 5.423957 5.120008 5.485170 5.338720 3.100197 0.000000 4.733159 6.314735 5.254302 4.055281 8.850368 7.855086 2.143385 3.071454 3.517872 1.093929 2.769182 4.124445 4.100647 4.762168 6.237838 7.271210 7.061495 7.282338 8.436378 8.449196 9.463835 9.476616 8.070343 7.190696 8.520134 6.753703 8.154012 7.281301 3.101626 4.347344 0.000000 4.790217 6.616112 4.012686 2.410106 7.553261 6.645425 2.177863 2.733053 2.820331 1.088950 3.491020 4.147467 2.782731 4.904289 4.767557 5.732270 5.743219 5.853938 6.811978 7.006521 7.829566 7.921601 6.927606 6.006783 7.610633 5.834263 7.473098 6.628627 2.420972 3.851403 1.771710 0.000000 5.977303 7.274844 4.203259 3.472865 8.557512 6.324879 2.157645 3.474850 3.102384 1.094567 2.797607 4.741336 3.351802 5.714359 5.081051 6.344671 5.654595 6.631206 7.449560 7.930270 8.627183 8.846935 8.023443 7.309841 8.588622 7.197191 8.493617 7.822266 3.678313 3.825097 1.768974 1.769635 0.000000 6.128483 6.329534 4.638583 4.884041 8.794827 6.781872 2.153558 3.501231 3.075428 2.764440 1.093536 4.091512 4.137687 5.204064 5.912414 7.089689 6.264427 7.099961 8.373377 8.395704 9.489285 9.509050 8.169546 7.774804 8.344242 7.540827 8.132479 7.730735 4.329864 3.093557 3.080943 3.776098 2.576808 0.000000 5.175086 4.768491 4.654451 5.021091 7.924672 7.246253 2.187513 2.805119 2.715950 3.496526 1.091149 2.784179 4.135932 3.893794 6.075983 6.953732 6.612351 6.626414 8.328427 7.781876 9.263558 9.032833 7.153438 6.882917 7.087878 6.513686 6.738047 6.441701 3.847614 2.421345 3.788031 4.342616 3.789246 1.765654 0.000000 4.891650 5.145848 5.580176 5.296706 9.014223 8.210228 2.153683 3.072959 3.468196 2.811884 1.094062 3.310702 4.741113 4.090615 6.904594 7.888898 7.537150 7.659966 9.222537 8.829179 10.208168 10.041623 8.148665 7.602854 8.201107 7.059660 7.704926 7.117244 3.828130 3.684279 2.597869 3.802453 3.185964 1.770057 1.766255 0.000000 3.688499 2.786969 4.740721 4.878163 6.343225 7.815479 2.993262 2.206532 2.783427 4.436461 3.015206 1.083778 4.109857 2.055087 6.095481 6.471023 6.974641 5.703693 7.853052 6.557905 8.482782 7.922689 5.335165 5.115818 5.046364 4.545342 4.476770 4.199589 3.105041 2.526804 4.756365 4.851104 5.140976 3.968502 2.371534 3.402695 0.000000 7.552155 8.756118 2.066232 2.302273 5.532585 3.132440 4.901996 5.017862 3.907383 4.841938 6.071908 6.239164 2.474018 7.257025 1.095052 2.144499 2.089491 3.185733 2.831393 4.366622 4.122028 4.753731 5.760399 5.399023 6.823867 6.210971 7.482265 7.214455 4.883152 4.338697 5.892836 4.293076 4.736707 6.038759 6.401778 6.964532 6.519055 0.000000 6.090270 6.475229 2.410541 3.212883 2.665808 4.890999 4.836016 4.087755 3.344725 5.650806 5.848785 4.569204 2.724923 5.407242 2.745354 2.155257 3.869601 1.080093 3.402060 2.144011 3.864254 3.394729 2.646752 2.843746 3.473141 3.768699 4.268064 4.395856 4.160207 3.302761 6.579158 5.308979 6.047836 6.274633 5.649741 6.734441 4.629803 3.436382 0.000000 9.646392 10.631221 4.123548 4.820235 5.241464 3.358754 7.532466 7.398242 6.300930 7.630486 8.639700 8.391826 4.939528 9.322493 2.722233 2.157891 2.827067 3.400353 1.084136 3.866879 2.151762 3.401427 6.092398 6.142482 7.254698 7.350101 8.301532 8.347914 7.235787 6.469736 8.678565 7.040826 7.539690 8.614949 8.777329 9.595261 8.554371 2.813710 4.301170 0.000000 10.339031 11.213966 5.845873 6.345098 4.505602 5.554257 9.138796 8.638709 7.783160 9.395141 10.308879 9.390188 6.527138 10.102966 4.669747 3.391159 5.032329 3.868024 2.146894 3.383561 1.083681 2.145557 5.680901 5.968227 6.851519 7.337147 8.070199 8.285771 8.370535 7.902625 10.392843 8.720765 9.512945 10.472113 10.310740 11.230913 9.565451 4.884170 4.947887 2.474165 0.000000 9.245470 9.817559 6.102479 6.495811 2.562539 6.872925 8.951483 8.088367 7.531758 9.484910 10.090893 8.494326 6.571454 8.977943 5.399627 3.873386 6.138314 3.395165 3.410391 2.138840 2.167406 1.082737 3.841477 4.426963 4.879948 5.797506 6.148960 6.540051 7.821751 7.571539 10.396779 8.852843 9.851711 10.486846 9.919774 10.940656 8.645676 5.812432 4.274733 4.307734 2.496766 0.000000 5.302620 6.518242 4.657155 3.869545 2.682492 7.206021 5.942044 4.774294 4.864396 6.406701 7.244485 5.191316 4.214477 5.412050 4.698949 3.854880 6.092610 2.912052 4.531392 2.753193 4.437894 3.638799 2.152125 1.082908 3.402643 2.158144 3.874644 3.405233 4.215901 5.302249 7.089639 5.716620 7.102192 7.905425 7.237934 7.840784 5.726051 4.787929 2.886169 5.455910 5.318112 4.080464 0.000000 6.839279 6.063155 6.158323 6.762105 2.563516 8.323659 7.511516 6.306185 6.239841 8.659571 8.177763 5.814798 6.292474 5.999405 6.592916 5.648498 7.491163 4.289720 6.417136 3.763403 6.062127 4.827675 2.137683 3.396048 1.083122 3.871539 2.168741 3.410090 6.443297 5.901486 9.340866 8.443960 9.295228 8.876366 7.585407 8.849010 5.623927 7.320869 3.910839 7.477299 6.933492 4.891781 4.281974 0.000000 3.103370 4.701091 5.745079 4.524248 4.571043 8.846060 5.414767 3.988716 4.843630 5.927942 6.590370 4.004193 4.831047 3.660494 6.284900 5.874525 7.711344 4.902325 6.802087 5.007596 6.882147 6.066381 3.385601 2.144789 3.872261 1.083583 3.392791 2.150849 3.303503 5.396571 6.267184 5.376874 6.884999 7.486087 6.598635 6.871493 4.791773 6.294474 4.382256 7.662758 7.789796 6.450199 2.481455 4.955083 0.000000 5.316824 4.038457 7.034954 7.171734 4.514135 9.797965 7.113352 5.744241 6.237552 8.323467 7.615011 4.790807 6.736780 4.483336 7.821428 7.198144 8.877373 5.843837 8.197955 5.641542 8.042514 6.860610 3.385862 3.875777 2.147066 3.394067 1.084012 2.151646 5.895853 6.000859 8.742970 8.229804 9.143757 8.517298 6.988124 8.011217 4.675823 8.401866 5.132073 9.230450 8.986763 7.004487 4.958645 2.498247 4.290382 0.000000 3.120887 3.011066 6.857102 6.227457 5.247626 10.022096 6.088470 4.592766 5.584410 7.025492 6.805041 3.756734 6.103092 2.977053 7.691392 7.285611 8.969006 6.078573 8.348354 6.104447 8.362520 7.333206 3.863096 3.399878 3.399653 2.152124 2.151986 1.082417 4.412841 5.760718 7.242957 6.820692 8.006453 7.823389 6.472337 6.977488 4.194235 7.972247 5.319022 9.302417 9.326970 7.606584 4.299377 4.308277 2.478565 2.480709 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.059,-.2345,1.5672;4.8064,-.9567,-1.1721;-1.78,1.9028,-.582;-.8542,1.8186,1.485;-2.1615,-3.1062,-.3877;-4.7518,3.1618,-1.4515;1.6379,3.0191,-.0303;1.831,1.5328,.1814;.5415,2.0399,-.4632;1.4452,3.8863,1.1989;2.3827,3.7184,-1.1532;2.7713,.7339,-.6252;-.7234,1.9099,.2896;3.7403,-.038,-.1377;-3.0878,1.7454,-.0061;-3.5152,.2818,.0848;-4.005,2.5411,-.8321;-2.6177,-.7307,-.2315;-4.7999,-.0288,.5359;-2.9993,-2.0629,-.0674;-5.1757,-1.3628,.6685;-4.2784,-2.3869,.3754;-.7941,-2.982,-.1911;-.2631,-2.4374,.9786;.0366,-3.4947,-1.1828;1.1191,-2.4064,1.1454;1.4181,-3.466,-.9986;1.9633,-2.9222,.1628;1.7057,1.2109,1.2087;.4328,1.9035,-1.532;2.4223,4.2066,1.5724;.9244,3.3619,1.9986;.8717,4.7838,.9464;1.8664,4.6428,-1.4265;2.4694,3.1056,-2.0518;3.3937,3.9793,-.8263;2.6842,.7695,-1.7049;-3.078,2.1697,1.0033;-1.6273,-.5028,-.5973;-5.503,.7613,.7743;-6.1733,-1.6084,1.0131;-4.5491,-3.4295,.4849;-.9231,-2.0419,1.7406;-.4099,-3.912,-2.077;1.5384,-1.9796,2.0488;2.0688,-3.8652,-1.7683;3.0366,-2.8973,.3006; 0.2052335 0.1160878 0.0830170 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= 746 RedAO= T EigKep= 1.14D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.22D-07 NBFU= 744 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= 758 758 758 758 758 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94626392894 -2050.94626392902 -0.000000000081 -2050.94626393 2 2.044045225020e+03 -1.057451775179e+04 3.601462698401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14504 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= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.95% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.66D+02 6.09D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 7.61D+01 1.26D+00. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.52D+00 9.51D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 8.57D-03 8.66D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 2.49D-05 3.80D-04. 135 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 4.13D-08 1.48D-05. 56 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 5.16D-11 3.55D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 6.28D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 899 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.077 -29.081 289.672 -6.571 5.681 226.367 510.789 -50.169 419.924 -4.778 15.429 405.762 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT138068.300S 2024-09-21T09:25:51.000 -101.58269 -101.58040 -19.20190 -19.17647 -19.14117 -14.33197 -10.33323 -10.30117 -10.30092 -10.25600 -10.24801 -10.22858 -10.22697 -10.21949 -10.21918 -10.21713 -10.21641 -10.19694 -10.19541 -10.19287 -10.19040 -10.18771 -10.18738 -10.18693 -10.18654 -10.18509 -10.18071 -10.17854 -9.49730 -9.49491 -7.26212 -7.25985 -7.25198 -7.25164 -7.24948 -7.24926 -1.14188 -1.09635 -1.05772 -0.93652 -0.93055 -0.91307 -0.88837 -0.86847 -0.85375 -0.82477 -0.78893 -0.78021 -0.76899 -0.76297 -0.75432 -0.73924 -0.71569 -0.68696 -0.65477 -0.63695 -0.62458 -0.61355 -0.60463 -0.58873 -0.57938 -0.57007 -0.54713 -0.53600 -0.53086 -0.51040 -0.50594 -0.50332 -0.49842 -0.49437 -0.48553 -0.48135 -0.47130 -0.46170 -0.45739 -0.45643 -0.44278 -0.43935 -0.42982 -0.42498 -0.42429 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0.70679 0.70806 0.71488 0.71587 0.71765 0.72577 0.72874 0.73457 0.73865 0.74370 0.74596 0.75194 0.75457 0.75818 0.76342 0.76851 0.76984 0.77320 0.77770 0.78433 0.78812 0.79524 0.79988 0.80473 0.80536 0.81164 0.81190 0.81789 0.82533 0.82770 0.83407 0.83422 0.84852 0.85321 0.86174 0.86390 0.87087 0.87579 0.88475 0.89232 0.89979 0.90544 0.91155 0.91445 0.91607 0.92324 0.92768 0.93154 0.94162 0.94308 0.94977 0.95037 0.95753 0.96122 0.96926 0.97259 0.98838 0.99093 0.99426 1.00387 1.01131 1.01526 1.02217 1.02667 1.02843 1.03524 1.03635 1.04651 1.05292 1.05850 1.06714 1.07036 1.07222 1.07534 1.08822 1.09626 1.10047 1.10262 1.11351 1.12292 1.13249 1.14157 1.14971 1.15424 1.15924 1.18157 1.18692 1.19211 1.20259 1.21048 1.22308 1.22938 1.25084 1.26546 1.27274 1.28455 1.28766 1.29512 1.30827 1.31244 1.31832 1.32901 1.33170 1.34783 1.36106 1.36589 1.39060 1.40274 1.40611 1.41862 1.42835 1.43989 1.44485 1.44780 1.46297 1.46695 1.47516 1.47827 1.48894 1.50005 1.50388 1.51241 1.51458 1.52234 1.53034 1.53749 1.54101 1.54585 1.55385 1.56487 1.56718 1.57695 1.57952 1.58515 1.58736 1.59618 1.59943 1.60282 1.61185 1.62351 1.63221 1.64363 1.64840 1.65622 1.66085 1.66194 1.66481 1.67119 1.68006 1.69073 1.69741 1.70881 1.71158 1.71209 1.72039 1.73112 1.74022 1.74101 1.74628 1.75853 1.76158 1.76964 1.77696 1.78469 1.79169 1.80165 1.80242 1.82385 1.83615 1.83938 1.84445 1.85692 1.85988 1.87877 1.88333 1.88961 1.89451 1.90812 1.91260 1.91825 1.93033 1.93111 1.94292 1.94405 1.95162 1.95593 1.96814 1.97502 1.97634 1.97931 1.99093 1.99400 1.99901 2.00385 2.01349 2.02129 2.02466 2.03136 2.04335 2.05227 2.06500 2.07548 2.08132 2.08532 2.09177 2.09787 2.10526 2.10860 2.12312 2.13904 2.15005 2.15651 2.17781 2.17857 2.20904 2.21993 2.22110 2.24336 2.26310 2.27179 2.28069 2.29264 2.30245 2.31735 2.32750 2.33653 2.33936 2.34346 2.35430 2.38052 2.38746 2.40192 2.40725 2.41119 2.43110 2.44123 2.45397 2.46759 2.47554 2.48375 2.48995 2.50017 2.50434 2.51107 2.51413 2.53349 2.54368 2.55801 2.56219 2.60416 2.60832 2.61458 2.61989 2.63047 2.63961 2.65024 2.65408 2.66145 2.66563 2.67279 2.70066 2.70128 2.70299 2.71362 2.71757 2.72381 2.72591 2.73809 2.75115 2.75600 2.76072 2.76443 2.77092 2.77740 2.78441 2.79198 2.79850 2.80550 2.81463 2.82341 2.82910 2.83590 2.84430 2.84710 2.85461 2.86273 2.87073 2.87665 2.88561 2.89308 2.90690 2.91449 2.92616 2.93713 2.94021 2.94218 2.96058 2.96588 2.97350 2.98691 2.99974 3.00243 3.01938 3.04073 3.05636 3.06538 3.07273 3.08621 3.09617 3.10546 3.10670 3.12890 3.14207 3.15635 3.16160 3.17416 3.17845 3.19060 3.19783 3.21505 3.23965 3.24573 3.27043 3.28851 3.33103 3.34968 3.36195 3.36968 3.37812 3.39913 3.41597 3.45915 3.46505 3.52444 3.54089 3.55464 3.57093 3.60152 3.61519 3.63185 3.64171 3.65767 3.68077 3.70499 3.72675 3.77033 3.78247 3.80865 3.82300 3.83821 3.86306 3.93859 3.97662 3.99122 4.01258 4.02412 4.03694 4.06220 4.10027 4.13792 4.14647 4.15508 4.17216 4.18784 4.21323 4.24883 4.29056 4.30469 4.51667 4.53914 4.61988 4.83822 4.84914 5.11077 5.12934 5.14857 5.27824 5.41243 5.43831 5.65907 5.88753 5.89395 9.78147 9.80164 23.52971 23.58518 23.61993 23.75428 23.78195 23.85777 23.86251 23.93767 23.94901 23.95374 23.95983 23.97273 23.97627 23.98985 24.06265 24.07273 24.08567 24.09641 24.17665 24.17899 24.19372 24.34154 25.93367 25.97113 25.99938 26.11201 26.61469 26.71907 35.87773 49.91635 49.98136 50.02014 215.77777 215.80057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.095666 0.266564 0.219240 -0.146455 0.026943 -0.249075 0.401769 0.587538 -0.057424 -0.519643 -0.422300 -1.277708 -1.132139 0.133935 0.959068 0.756423 -0.586371 0.321600 -0.372588 -0.706539 -0.238673 -0.260280 -0.764190 0.303624 -0.007887 -0.007415 -0.449984 0.257028 0.175580 0.170494 0.150664 0.168368 0.147582 0.158090 0.128147 0.154376 0.156359 0.232151 0.163779 0.129162 0.136302 0.134185 0.140931 0.130007 0.139773 0.131701 0.121623 -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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C 0.095666 0.266564 0.219240 -0.146455 0.026943 -0.249075 0.401769 0.763118 0.113071 -0.053029 0.018313 -1.121349 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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 9.6122 12.9775 21.9732 34.9214 40.0435 49.4555 62.7650 70.5058 76.2125 84.9198 98.4074 107.8215 142.4145 158.8513 180.1238 193.7089 208.1173 218.6586 225.4184 240.6553 257.7462 270.2317 287.1632 318.2730 326.4278 330.4391 352.9224 379.5237 386.6715 401.7964 422.6136 432.0746 440.8743 467.4355 472.9782 479.3927 496.9568 541.7145 546.6977 582.9223 596.6148 623.3339 634.2633 646.7117 664.8378 674.9469 704.6501 711.9858 743.9709 760.1869 771.2406 798.1074 800.2399 828.5091 841.3560 850.0503 865.0405 880.7724 903.6004 911.5866 926.1396 944.3831 957.7186 971.2761 982.8928 983.5791 990.9911 996.5939 1009.3986 1015.6524 1016.1286 1018.6844 1026.3738 1045.3583 1055.8495 1078.5186 1102.2065 1109.8717 1114.7141 1137.5142 1158.3706 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 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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 Cypermethrin-beta CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2878.1219114986 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0583470561 0.000000 2.929812 0.000000 6.578860 7.204511 0.000000 5.325589 6.841367 2.266410 0.000000 7.124768 7.333893 5.027240 5.428562 0.000000 9.913544 10.411469 3.342570 5.061461 6.865074 0.000000 4.358895 5.210526 3.637637 3.154026 7.216757 6.547395 0.000000 3.163577 4.108828 3.709259 2.998521 6.146799 6.975148 1.513659 0.000000 4.655010 5.260422 2.328500 2.406672 5.813237 5.500334 1.532427 1.528243 0.000000 4.893812 6.354075 4.184248 3.105571 8.026243 6.778816 1.516690 2.592961 2.643591 0.000000 5.082934 5.266048 4.577183 4.587644 8.234701 7.162392 1.518058 2.619611 2.585271 2.537583 0.000000 2.720848 2.701641 4.699143 4.332832 6.255721 7.948189 2.619247 1.474107 2.589224 3.876069 3.055661 0.000000 5.394692 6.397878 1.369736 1.205923 5.261953 4.563618 2.628391 2.584341 1.477666 3.071779 3.873013 3.799052 0.000000 1.745581 1.746563 5.868333 5.214336 6.656325 9.169514 3.711758 2.492919 3.828350 4.738609 4.121244 1.331340 4.888931 0.000000 7.581094 8.424906 1.437684 2.686618 4.953887 2.619973 4.894456 4.926961 3.669786 5.156010 5.927524 5.977898 2.388529 7.058384 0.000000 7.735194 8.506616 2.466453 3.376867 3.678901 3.490552 5.836154 5.491441 4.455087 6.232148 6.937466 6.342575 3.238357 7.265949 1.527380 0.000000 8.859381 9.486289 2.328194 3.977198 5.957124 1.151849 5.719564 6.008482 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0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.059,-.2345,1.5672;4.8064,-.9567,-1.1721;-1.78,1.9028,-.582;-.8542,1.8186,1.485;-2.1615,-3.1062,-.3877;-4.7518,3.1618,-1.4515;1.6379,3.0191,-.0303;1.831,1.5328,.1814;.5415,2.0399,-.4632;1.4452,3.8863,1.1989;2.3827,3.7184,-1.1532;2.7713,.7339,-.6252;-.7234,1.9099,.2896;3.7403,-.038,-.1377;-3.0878,1.7454,-.0061;-3.5152,.2818,.0848;-4.005,2.5411,-.8321;-2.6177,-.7307,-.2315;-4.7999,-.0288,.5359;-2.9993,-2.0629,-.0674;-5.1757,-1.3628,.6685;-4.2784,-2.3869,.3754;-.7941,-2.982,-.1911;-.2631,-2.4374,.9786;.0366,-3.4947,-1.1828;1.1191,-2.4064,1.1454;1.4181,-3.466,-.9986;1.9633,-2.9222,.1628;1.7057,1.2109,1.2087;.4328,1.9035,-1.532;2.4223,4.2066,1.5724;.9244,3.3619,1.9986;.8717,4.7838,.9464;1.8664,4.6428,-1.4265;2.4694,3.1056,-2.0518;3.3937,3.9793,-.8263;2.6842,.7695,-1.7049;-3.078,2.1697,1.0033;-1.6273,-.5028,-.5973;-5.503,.7613,.7743;-6.1733,-1.6084,1.0131;-4.5491,-3.4295,.4849;-.9231,-2.0419,1.7406;-.4099,-3.912,-2.077;1.5384,-1.9796,2.0488;2.0688,-3.8652,-1.7683;3.0366,-2.8973,.3006; 0.2052335 0.1160878 0.0830170 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= 746 RedAO= T EigKep= 1.14D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.22D-07 NBFU= 744 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= 758 758 758 758 758 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94626392902 -2050.94626392906 -0.000000000038 -2050.94626393 2 2.044045225034e+03 -1.057451775203e+04 3.601462698624e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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. PT1231.500S 2024-09-21T09:28:26.000 -101.58269 -101.58040 -19.20190 -19.17647 -19.14117 -14.33197 -10.33323 -10.30117 -10.30092 -10.25600 -10.24801 -10.22858 -10.22697 -10.21949 -10.21918 -10.21713 -10.21641 -10.19694 -10.19541 -10.19287 -10.19040 -10.18771 -10.18738 -10.18693 -10.18654 -10.18509 -10.18071 -10.17854 -9.49730 -9.49491 -7.26212 -7.25985 -7.25198 -7.25164 -7.24948 -7.24926 -1.14188 -1.09635 -1.05772 -0.93652 -0.93055 -0.91307 -0.88837 -0.86847 -0.85375 -0.82477 -0.78893 -0.78021 -0.76899 -0.76297 -0.75432 -0.73924 -0.71569 -0.68696 -0.65477 -0.63695 -0.62458 -0.61355 -0.60463 -0.58873 -0.57938 -0.57007 -0.54713 -0.53600 -0.53086 -0.51040 -0.50594 -0.50332 -0.49842 -0.49437 -0.48553 -0.48135 -0.47130 -0.46170 -0.45739 -0.45643 -0.44278 -0.43935 -0.42982 -0.42498 -0.42429 -0.41917 -0.41632 -0.40884 -0.40354 -0.39977 -0.39566 -0.38485 -0.38336 -0.37951 -0.37391 -0.37263 -0.36574 -0.36014 -0.35769 -0.35428 -0.34696 -0.34358 -0.34168 -0.33759 -0.33144 -0.31829 -0.30809 -0.27969 -0.26997 -0.26793 -0.26062 -0.23801 -0.04521 -0.04075 -0.03519 -0.02825 -0.02507 -0.02204 -0.01477 -0.01066 -0.01030 0.00113 0.00484 0.00676 0.01022 0.01607 0.01641 0.02098 0.02587 0.03155 0.03310 0.03389 0.03677 0.04377 0.04468 0.04913 0.05076 0.05358 0.05699 0.06005 0.06224 0.06735 0.07346 0.07684 0.07784 0.08112 0.08552 0.08786 0.09188 0.09283 0.09573 0.09885 0.10191 0.10341 0.10628 0.10919 0.11042 0.11334 0.11392 0.11671 0.11936 0.12176 0.12598 0.12767 0.13123 0.13237 0.13455 0.13769 0.14038 0.14301 0.14554 0.14604 0.14956 0.15220 0.15334 0.15554 0.15869 0.15958 0.16200 0.16410 0.16596 0.16974 0.17505 0.17862 0.17894 0.18229 0.18400 0.18588 0.18915 0.19130 0.19223 0.19505 0.19884 0.20109 0.20257 0.20616 0.20669 0.20847 0.21210 0.21444 0.21830 0.22027 0.22123 0.22385 0.22479 0.22759 0.22815 0.22972 0.23332 0.23406 0.23649 0.23892 0.24147 0.24490 0.24826 0.25047 0.25162 0.25308 0.25574 0.25727 0.25968 0.26332 0.26607 0.26810 0.26866 0.27018 0.27197 0.27485 0.27660 0.27784 0.28412 0.28518 0.28654 0.29150 0.29390 0.29618 0.29735 0.30259 0.30323 0.30615 0.30932 0.31026 0.31512 0.31898 0.32241 0.32266 0.32535 0.33171 0.33601 0.33828 0.34117 0.34587 0.34903 0.35428 0.35669 0.35941 0.36105 0.36302 0.36830 0.37248 0.37851 0.38321 0.38555 0.39153 0.39537 0.40294 0.40672 0.40910 0.41475 0.42934 0.43127 0.43856 0.44437 0.45336 0.45894 0.46089 0.46468 0.46965 0.47501 0.48259 0.48810 0.49026 0.49372 0.50368 0.50837 0.51128 0.51446 0.52416 0.52743 0.53652 0.53813 0.54311 0.54911 0.55405 0.56629 0.56752 0.56893 0.57090 0.57395 0.58081 0.58590 0.59002 0.59136 0.59736 0.60019 0.60546 0.61084 0.61281 0.61685 0.61991 0.62663 0.63134 0.63739 0.64190 0.64470 0.64854 0.65446 0.65871 0.66644 0.66892 0.67136 0.67196 0.67910 0.67973 0.68502 0.69081 0.69392 0.69550 0.69738 0.70388 0.70679 0.70806 0.71488 0.71587 0.71765 0.72577 0.72874 0.73457 0.73865 0.74370 0.74596 0.75194 0.75457 0.75818 0.76342 0.76851 0.76984 0.77320 0.77770 0.78433 0.78812 0.79524 0.79988 0.80473 0.80536 0.81164 0.81190 0.81789 0.82533 0.82770 0.83407 0.83422 0.84852 0.85321 0.86174 0.86390 0.87087 0.87579 0.88475 0.89232 0.89979 0.90544 0.91155 0.91445 0.91607 0.92324 0.92768 0.93154 0.94162 0.94308 0.94977 0.95037 0.95753 0.96122 0.96926 0.97259 0.98838 0.99093 0.99426 1.00387 1.01131 1.01526 1.02217 1.02667 1.02843 1.03524 1.03635 1.04651 1.05292 1.05850 1.06714 1.07036 1.07222 1.07534 1.08822 1.09626 1.10047 1.10262 1.11351 1.12292 1.13249 1.14157 1.14971 1.15424 1.15924 1.18157 1.18692 1.19211 1.20259 1.21048 1.22308 1.22938 1.25084 1.26546 1.27274 1.28455 1.28766 1.29512 1.30827 1.31244 1.31832 1.32901 1.33170 1.34783 1.36106 1.36589 1.39060 1.40274 1.40611 1.41862 1.42835 1.43989 1.44485 1.44780 1.46297 1.46695 1.47516 1.47827 1.48894 1.50005 1.50388 1.51241 1.51458 1.52234 1.53034 1.53749 1.54101 1.54585 1.55385 1.56487 1.56718 1.57695 1.57952 1.58515 1.58736 1.59618 1.59943 1.60282 1.61185 1.62351 1.63221 1.64363 1.64840 1.65622 1.66085 1.66194 1.66481 1.67119 1.68006 1.69073 1.69741 1.70881 1.71158 1.71209 1.72039 1.73112 1.74022 1.74101 1.74628 1.75853 1.76158 1.76964 1.77696 1.78469 1.79169 1.80165 1.80242 1.82385 1.83615 1.83938 1.84445 1.85692 1.85988 1.87877 1.88333 1.88961 1.89451 1.90812 1.91260 1.91825 1.93033 1.93111 1.94292 1.94405 1.95162 1.95593 1.96814 1.97502 1.97634 1.97931 1.99093 1.99400 1.99901 2.00385 2.01349 2.02129 2.02466 2.03136 2.04335 2.05227 2.06500 2.07548 2.08132 2.08532 2.09177 2.09787 2.10526 2.10860 2.12312 2.13904 2.15005 2.15651 2.17781 2.17857 2.20904 2.21993 2.22110 2.24336 2.26310 2.27179 2.28069 2.29264 2.30245 2.31735 2.32750 2.33653 2.33936 2.34346 2.35430 2.38052 2.38746 2.40192 2.40725 2.41119 2.43110 2.44123 2.45397 2.46759 2.47554 2.48375 2.48995 2.50017 2.50434 2.51107 2.51413 2.53349 2.54368 2.55801 2.56219 2.60416 2.60832 2.61458 2.61989 2.63047 2.63961 2.65024 2.65408 2.66145 2.66563 2.67279 2.70066 2.70128 2.70299 2.71362 2.71757 2.72381 2.72591 2.73809 2.75115 2.75600 2.76072 2.76443 2.77092 2.77740 2.78441 2.79198 2.79850 2.80550 2.81463 2.82341 2.82910 2.83590 2.84430 2.84710 2.85461 2.86273 2.87073 2.87665 2.88561 2.89308 2.90690 2.91449 2.92616 2.93713 2.94021 2.94218 2.96058 2.96588 2.97350 2.98691 2.99974 3.00243 3.01938 3.04073 3.05636 3.06538 3.07273 3.08621 3.09617 3.10546 3.10670 3.12890 3.14207 3.15635 3.16160 3.17416 3.17845 3.19060 3.19783 3.21505 3.23965 3.24573 3.27043 3.28851 3.33103 3.34968 3.36195 3.36968 3.37812 3.39913 3.41597 3.45915 3.46505 3.52444 3.54089 3.55464 3.57093 3.60152 3.61519 3.63185 3.64171 3.65767 3.68077 3.70499 3.72675 3.77033 3.78247 3.80865 3.82300 3.83821 3.86306 3.93859 3.97662 3.99122 4.01258 4.02412 4.03694 4.06220 4.10027 4.13792 4.14647 4.15508 4.17216 4.18784 4.21323 4.24883 4.29056 4.30469 4.51667 4.53914 4.61988 4.83822 4.84914 5.11077 5.12934 5.14857 5.27824 5.41243 5.43831 5.65907 5.88753 5.89395 9.78147 9.80164 23.52971 23.58518 23.61993 23.75428 23.78195 23.85777 23.86251 23.93767 23.94901 23.95374 23.95983 23.97273 23.97627 23.98985 24.06265 24.07273 24.08567 24.09641 24.17665 24.17899 24.19372 24.34154 25.93367 25.97113 25.99938 26.11201 26.61469 26.71907 35.87773 49.91635 49.98136 50.02014 215.77777 215.80057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.095666 0.266564 0.219240 -0.146455 0.026943 -0.249075 0.401769 0.587538 -0.057424 -0.519643 -0.422300 -1.277708 -1.132139 0.133935 0.959067 0.756423 -0.586371 0.321600 -0.372588 -0.706539 -0.238673 -0.260280 -0.764190 0.303624 -0.007887 -0.007415 -0.449984 0.257028 0.175580 0.170494 0.150664 0.168368 0.147582 0.158090 0.128147 0.154376 0.156359 0.232151 0.163779 0.129162 0.136302 0.134185 0.140931 0.130007 0.139773 0.131701 0.121623 -0.00000 2.3971 0.0571 0.6891 2.4949 -188.3943 -181.7734 -180.0715 17.8417 -15.2349 5.7782 -4.9812 1.6397 3.3416 17.8417 -15.2349 5.7782 24.5462 16.7384 1.2208 76.9368 -80.8869 73.9987 45.2176 -19.5389 9.5468 -26.0323 -10467.2648 -5946.8378 -1118.0124 487.9673 -428.7489 243.9856 156.4423 -4.7858 42.0965 -2845.1892 -1973.4276 -1172.2638 165.8348 -166.3907 42.7102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Cypermethrin-beta CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9462639 RMSD=1.616e-10 Dipole=-0.9118821,-0.1170771,0.3438134 Quadrupole=-3.9352662,3.7911676,0.1440986,11.8281155,12.6783785,-4.220113 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.8973344174 -0.2036550944 1.9153105577 0 -4.9291003043 0.5591667525 -0.7185768355 0 1.9031830455 -1.7255148339 -0.7901181592 0 1.1490100891 -1.8073055588 1.3455661968 0 1.8711959818 3.2856206044 -0.3893217435 0 4.888684826 -2.6795055811 -1.9517791711 0 -1.349247042 -3.1622860663 -0.022140039 0 -1.6499663843 -1.7087639641 0.2745166933 0 -0.3801019237 -2.0729672728 -0.4938115727 0 -0.9815849452 -4.0578739218 1.1453770928 0 -2.1226643251 -3.879157259 -1.1141201466 0 -2.7188391039 -0.9646636713 -0.4160037297 0 0.9273708245 -1.8616127424 0.1614306986 0 -3.7061372272 -0.3021950428 0.1830330081 0 3.2362729696 -1.4758668271 -0.3131673893 0 3.5434408998 0.0149895032 -0.1871355114 0 4.1458818159 -2.1530241668 -1.2462181622 0 2.5396842018 0.9557114623 -0.3827692646 0 4.8300611575 0.4200202149 0.1746024441 0 2.8186647803 2.3088182536 -0.1865411954 0 5.1004838285 1.7757402116 0.3400644145 0 4.0979232163 2.7270650428 0.1681645941 0 0.5405522851 3.032638699 -0.0907819759 0 0.1571403707 2.3963096806 1.0902096413 0 -0.410558647 3.509132438 -0.9879511775 0 -1.1986195064 2.2359909355 1.3646716617 0 -1.7644576664 3.3504678985 -0.6961313425 0 -2.1626446708 2.7139578764 0.4778569585 0 -1.4674679714 -1.4187031172 1.3027100593 0 -0.3729090204 -1.8844210872 -1.5602031319 0 -1.8932702679 -4.4784511727 1.5796864624 0 -0.4425465666 -3.5218656209 1.9250850449 0 -0.3566696903 -4.8899044121 0.8058435102 0 -1.5539693864 -4.7422626609 -1.4711308991 0 -2.3357673983 -3.2407767584 -1.972993993 0 -3.0769608986 -4.2418051996 -0.7207041561 0 -2.7193420975 -0.9488335998 -1.4996663221 0 3.3467437043 -1.9397578542 0.6726010567 0 1.5452884533 0.6557212813 -0.679052681 0 5.6153631405 -0.3134031338 0.3186223245 0 6.0988165434 2.0948361623 0.6155183912 0 4.2869042375 3.7843503802 0.3051035594 0 0.9096463476 2.0305754046 1.7777151569 0 -0.077352423 4.0001984396 -1.894031403 0 -1.5032709098 1.7375617334 2.2773090161 0 -2.5086246384 3.7209942407 -1.391837502 0 -3.2147146675 2.5882963066 0.6991794284 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8973,-.2037,1.9153;-4.9291,.5592,-.7186;1.9032,-1.7255,-.7901;1.149,-1.8073,1.3456;1.8712,3.2856,-.3893;4.8887,-2.6795,-1.9518;-1.3492,-3.1623,-.0221;-1.65,-1.7088,.2745;-.3801,-2.073,-.4938;-.9816,-4.0579,1.1454;-2.1227,-3.8792,-1.1141;-2.7188,-.9647,-.416;.9274,-1.8616,.1614;-3.7061,-.3022,.183;3.2363,-1.4759,-.3132;3.5434,.015,-.1871;4.1459,-2.153,-1.2462;2.5397,.9557,-.3828;4.8301,.42,.1746;2.8187,2.3088,-.1865;5.1005,1.7757,.3401;4.0979,2.7271,.1682;.5406,3.0326,-.0908;.1571,2.3963,1.0902;-.4106,3.5091,-.988;-1.1986,2.236,1.3647;-1.7645,3.3505,-.6961;-2.1626,2.714,.4779;-1.4675,-1.4187,1.3027;-.3729,-1.8844,-1.5602;-1.8933,-4.4785,1.5797;-.4425,-3.5219,1.9251;-.3567,-4.8899,.8058;-1.554,-4.7423,-1.4711;-2.3358,-3.2408,-1.973;-3.077,-4.2418,-.7207;-2.7193,-.9488,-1.4997;3.3467,-1.9398,.6726;1.5453,.6557,-.6791;5.6154,-.3134,.3186;6.0988,2.0948,.6155;4.2869,3.7843,.3051;.9096,2.0306,1.7777;-.0774,4.0002,-1.894;-1.5033,1.7376,2.2773;-2.5086,3.721,-1.3918;-3.2147,2.5883,.6992; 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 Cypermethrin-beta CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2878.1219114986 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0583470561 0.000000 2.929812 0.000000 6.578860 7.204511 0.000000 5.325589 6.841367 2.266410 0.000000 7.124768 7.333893 5.027240 5.428562 0.000000 9.913544 10.411469 3.342570 5.061461 6.865074 0.000000 4.358895 5.210526 3.637637 3.154026 7.216757 6.547395 0.000000 3.163577 4.108828 3.709259 2.998521 6.146799 6.975148 1.513659 0.000000 4.655010 5.260422 2.328500 2.406672 5.813237 5.500334 1.532427 1.528243 0.000000 4.893812 6.354075 4.184248 3.105571 8.026243 6.778816 1.516690 2.592961 2.643591 0.000000 5.082934 5.266048 4.577183 4.587644 8.234701 7.162392 1.518058 2.619611 2.585271 2.537583 0.000000 2.720848 2.701641 4.699143 4.332832 6.255721 7.948189 2.619247 1.474107 2.589224 3.876069 3.055661 0.000000 5.394692 6.397878 1.369736 1.205923 5.261953 4.563618 2.628391 2.584341 1.477666 3.071779 3.873013 3.799052 0.000000 1.745581 1.746563 5.868333 5.214336 6.656325 9.169514 3.711758 2.492919 3.828350 4.738609 4.121244 1.331340 4.888931 0.000000 7.581094 8.424906 1.437684 2.686618 4.953887 2.619973 4.894456 4.926961 3.669786 5.156010 5.927524 5.977898 2.388529 7.058384 0.000000 7.735194 8.506616 2.466453 3.376867 3.678901 3.490552 5.836154 5.491441 4.455087 6.232148 6.937466 6.342575 3.238357 7.265949 1.527380 0.000000 8.859381 9.486289 2.328194 3.977198 5.957124 1.151849 5.719564 6.008482 4.588797 5.969849 6.503204 7.016114 3.524941 8.192834 1.468507 2.486941 0.000000 6.932569 7.486839 2.785685 3.543357 2.423922 4.603738 5.675539 5.008455 4.208370 6.314318 6.756354 5.598304 3.291356 6.396307 2.530346 1.389517 3.604116 0.000000 8.921125 9.800937 3.755079 4.458954 4.157470 3.759255 7.145311 6.821471 5.814427 7.400620 8.275514 7.697536 4.520732 8.566700 2.524375 1.396530 3.017845 2.417324 0.000000 7.472279 7.960666 4.180700 4.698678 1.375849 5.681938 6.879789 6.026791 5.433835 7.533304 7.972965 6.436792 4.592447 7.037543 3.809760 2.405608 4.774145 1.395433 2.782750 0.000000 9.346665 10.158412 4.874303 5.428019 3.638687 5.014641 8.131072 7.597015 6.748683 8.465881 9.287970 8.320052 5.538693 9.049809 3.804595 2.408851 4.343126 2.784355 1.392294 2.401704 0.000000 8.692858 9.325945 5.055755 5.535601 2.362433 5.860928 8.024484 7.261276 6.597820 8.531808 9.164177 7.774211 5.577492 8.371380 4.317263 2.790886 5.081146 2.422670 2.420439 1.391851 1.392730 0.000000 5.847465 6.035668 4.998586 5.085113 1.386989 7.416074 6.477125 5.235715 5.203580 7.356654 7.477491 5.167962 4.915988 5.406520 5.257660 4.258266 6.420633 2.897484 5.029522 2.392255 4.749568 3.579849 0.000000 4.886653 5.702337 4.855279 4.326591 2.432668 7.576616 5.865536 4.558796 4.772021 6.554100 7.031221 4.672909 4.425583 4.798939 5.142400 4.332358 6.485784 3.149842 5.155603 2.953212 5.038300 4.060706 1.395228 0.000000 5.862706 5.402969 5.726611 6.011828 2.369540 8.204279 6.806009 5.509664 5.604011 7.882686 7.585120 5.066570 5.652967 5.172839 6.213287 5.337083 7.272405 3.948435 6.193403 3.537075 5.927889 4.719602 1.391607 2.424749 0.000000 3.679421 4.590006 5.473374 4.675465 3.688087 8.498013 5.575601 4.117432 4.763513 6.301423 6.662830 3.965610 4.770532 3.758497 6.021736 5.461510 7.392151 4.320599 6.407730 4.306987 6.398465 5.452169 2.403687 1.392522 2.788685 0.000000 4.899039 4.219814 6.263068 6.265736 3.649153 9.066506 6.560688 5.152775 5.600984 7.673824 7.250552 4.428281 5.928502 4.229066 6.960422 6.289537 8.094636 4.935453 7.268657 4.727550 7.119051 5.958452 2.404274 2.791768 1.394050 2.410216 0.000000 3.686175 3.705112 6.152043 5.671137 4.165413 9.204011 5.953306 4.456978 5.199639 6.906388 6.782710 3.826303 5.530295 3.400951 6.879583 6.347130 8.152144 5.093526 7.365599 5.041727 7.324771 6.268237 2.780680 2.420182 2.418822 1.394359 1.393537 0.000000 2.784937 4.469952 3.979366 2.645526 6.011681 7.251345 2.193008 1.083800 2.199526 2.688133 3.510582 2.173950 2.689599 2.740786 4.973882 5.420731 6.208539 4.953378 6.656756 5.872241 7.366760 7.031939 5.078229 4.151967 5.536041 3.665093 5.179630 4.271129 0.000000 5.227403 5.238161 2.408086 3.281110 5.756414 5.335716 2.225267 2.242304 1.082955 3.523428 2.690652 2.767406 2.157608 4.080775 3.840340 4.564085 4.537643 4.235080 5.949025 5.445764 6.853162 6.651421 5.212589 5.062637 5.423957 5.120008 5.485170 5.338720 3.100197 0.000000 4.733159 6.314735 5.254302 4.055281 8.850368 7.855086 2.143385 3.071454 3.517872 1.093929 2.769182 4.124445 4.100647 4.762168 6.237838 7.271210 7.061495 7.282338 8.436378 8.449196 9.463835 9.476616 8.070343 7.190696 8.520134 6.753703 8.154012 7.281301 3.101626 4.347344 0.000000 4.790217 6.616112 4.012686 2.410106 7.553261 6.645425 2.177863 2.733053 2.820331 1.088950 3.491020 4.147467 2.782731 4.904289 4.767557 5.732270 5.743219 5.853938 6.811978 7.006521 7.829566 7.921601 6.927606 6.006783 7.610633 5.834263 7.473098 6.628627 2.420972 3.851403 1.771710 0.000000 5.977303 7.274844 4.203259 3.472865 8.557512 6.324879 2.157645 3.474850 3.102384 1.094567 2.797607 4.741336 3.351802 5.714359 5.081051 6.344671 5.654595 6.631206 7.449560 7.930270 8.627183 8.846935 8.023443 7.309841 8.588622 7.197191 8.493617 7.822266 3.678313 3.825097 1.768974 1.769635 0.000000 6.128483 6.329534 4.638583 4.884041 8.794827 6.781872 2.153558 3.501231 3.075428 2.764440 1.093536 4.091512 4.137687 5.204064 5.912414 7.089689 6.264427 7.099961 8.373377 8.395704 9.489285 9.509050 8.169546 7.774804 8.344242 7.540827 8.132479 7.730735 4.329864 3.093557 3.080943 3.776098 2.576808 0.000000 5.175086 4.768491 4.654451 5.021091 7.924672 7.246253 2.187513 2.805119 2.715950 3.496526 1.091149 2.784179 4.135932 3.893794 6.075983 6.953732 6.612351 6.626414 8.328427 7.781876 9.263558 9.032833 7.153438 6.882917 7.087878 6.513686 6.738047 6.441701 3.847614 2.421345 3.788031 4.342616 3.789246 1.765654 0.000000 4.891650 5.145848 5.580176 5.296706 9.014223 8.210228 2.153683 3.072959 3.468196 2.811884 1.094062 3.310702 4.741113 4.090615 6.904594 7.888898 7.537150 7.659966 9.222537 8.829179 10.208168 10.041623 8.148665 7.602854 8.201107 7.059660 7.704926 7.117244 3.828130 3.684279 2.597869 3.802453 3.185964 1.770057 1.766255 0.000000 3.688499 2.786969 4.740721 4.878163 6.343225 7.815479 2.993262 2.206532 2.783427 4.436461 3.015206 1.083778 4.109857 2.055087 6.095481 6.471023 6.974641 5.703693 7.853052 6.557905 8.482782 7.922689 5.335165 5.115818 5.046364 4.545342 4.476770 4.199589 3.105041 2.526804 4.756365 4.851104 5.140976 3.968502 2.371534 3.402695 0.000000 7.552155 8.756118 2.066232 2.302273 5.532585 3.132440 4.901996 5.017862 3.907383 4.841938 6.071908 6.239164 2.474018 7.257025 1.095052 2.144499 2.089491 3.185733 2.831393 4.366622 4.122028 4.753731 5.760399 5.399023 6.823867 6.210971 7.482265 7.214455 4.883152 4.338697 5.892836 4.293076 4.736707 6.038759 6.401778 6.964532 6.519055 0.000000 6.090270 6.475229 2.410541 3.212883 2.665808 4.890999 4.836016 4.087755 3.344725 5.650806 5.848785 4.569204 2.724923 5.407242 2.745354 2.155257 3.869601 1.080093 3.402060 2.144011 3.864254 3.394729 2.646752 2.843746 3.473141 3.768699 4.268064 4.395856 4.160207 3.302761 6.579158 5.308979 6.047836 6.274633 5.649741 6.734441 4.629803 3.436382 0.000000 9.646392 10.631221 4.123548 4.820235 5.241464 3.358754 7.532466 7.398242 6.300930 7.630486 8.639700 8.391826 4.939528 9.322493 2.722233 2.157891 2.827067 3.400353 1.084136 3.866879 2.151762 3.401427 6.092398 6.142482 7.254698 7.350101 8.301532 8.347914 7.235787 6.469736 8.678565 7.040826 7.539690 8.614949 8.777329 9.595261 8.554371 2.813710 4.301170 0.000000 10.339031 11.213966 5.845873 6.345098 4.505602 5.554257 9.138796 8.638709 7.783160 9.395141 10.308879 9.390188 6.527138 10.102966 4.669747 3.391159 5.032329 3.868024 2.146894 3.383561 1.083681 2.145557 5.680901 5.968227 6.851519 7.337147 8.070199 8.285771 8.370535 7.902625 10.392843 8.720765 9.512945 10.472113 10.310740 11.230913 9.565451 4.884170 4.947887 2.474165 0.000000 9.245470 9.817559 6.102479 6.495811 2.562539 6.872925 8.951483 8.088367 7.531758 9.484910 10.090893 8.494326 6.571454 8.977943 5.399627 3.873386 6.138314 3.395165 3.410391 2.138840 2.167406 1.082737 3.841477 4.426963 4.879948 5.797506 6.148960 6.540051 7.821751 7.571539 10.396779 8.852843 9.851711 10.486846 9.919774 10.940656 8.645676 5.812432 4.274733 4.307734 2.496766 0.000000 5.302620 6.518242 4.657155 3.869545 2.682492 7.206021 5.942044 4.774294 4.864396 6.406701 7.244485 5.191316 4.214477 5.412050 4.698949 3.854880 6.092610 2.912052 4.531392 2.753193 4.437894 3.638799 2.152125 1.082908 3.402643 2.158144 3.874644 3.405233 4.215901 5.302249 7.089639 5.716620 7.102192 7.905425 7.237934 7.840784 5.726051 4.787929 2.886169 5.455910 5.318112 4.080464 0.000000 6.839279 6.063155 6.158323 6.762105 2.563516 8.323659 7.511516 6.306185 6.239841 8.659571 8.177763 5.814798 6.292474 5.999405 6.592916 5.648498 7.491163 4.289720 6.417136 3.763403 6.062127 4.827675 2.137683 3.396048 1.083122 3.871539 2.168741 3.410090 6.443297 5.901486 9.340866 8.443960 9.295228 8.876366 7.585407 8.849010 5.623927 7.320869 3.910839 7.477299 6.933492 4.891781 4.281974 0.000000 3.103370 4.701091 5.745079 4.524248 4.571043 8.846060 5.414767 3.988716 4.843630 5.927942 6.590370 4.004193 4.831047 3.660494 6.284900 5.874525 7.711344 4.902325 6.802087 5.007596 6.882147 6.066381 3.385601 2.144789 3.872261 1.083583 3.392791 2.150849 3.303503 5.396571 6.267184 5.376874 6.884999 7.486087 6.598635 6.871493 4.791773 6.294474 4.382256 7.662758 7.789796 6.450199 2.481455 4.955083 0.000000 5.316824 4.038457 7.034954 7.171734 4.514135 9.797965 7.113352 5.744241 6.237552 8.323467 7.615011 4.790807 6.736780 4.483336 7.821428 7.198144 8.877373 5.843837 8.197955 5.641542 8.042514 6.860610 3.385862 3.875777 2.147066 3.394067 1.084012 2.151646 5.895853 6.000859 8.742970 8.229804 9.143757 8.517298 6.988124 8.011217 4.675823 8.401866 5.132073 9.230450 8.986763 7.004487 4.958645 2.498247 4.290382 0.000000 3.120887 3.011066 6.857102 6.227457 5.247626 10.022096 6.088470 4.592766 5.584410 7.025492 6.805041 3.756734 6.103092 2.977053 7.691392 7.285611 8.969006 6.078573 8.348354 6.104447 8.362520 7.333206 3.863096 3.399878 3.399653 2.152124 2.151986 1.082417 4.412841 5.760718 7.242957 6.820692 8.006453 7.823389 6.472337 6.977488 4.194235 7.972247 5.319022 9.302417 9.326970 7.606584 4.299377 4.308277 2.478565 2.480709 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.059,-.2345,1.5672;4.8064,-.9567,-1.1721;-1.78,1.9028,-.582;-.8542,1.8186,1.485;-2.1615,-3.1062,-.3877;-4.7518,3.1618,-1.4515;1.6379,3.0191,-.0303;1.831,1.5328,.1814;.5415,2.0399,-.4632;1.4452,3.8863,1.1989;2.3827,3.7184,-1.1532;2.7713,.7339,-.6252;-.7234,1.9099,.2896;3.7403,-.038,-.1377;-3.0878,1.7454,-.0061;-3.5152,.2818,.0848;-4.005,2.5411,-.8321;-2.6177,-.7307,-.2315;-4.7999,-.0288,.5359;-2.9993,-2.0629,-.0674;-5.1757,-1.3628,.6685;-4.2784,-2.3869,.3754;-.7941,-2.982,-.1911;-.2631,-2.4374,.9786;.0366,-3.4947,-1.1828;1.1191,-2.4064,1.1454;1.4181,-3.466,-.9986;1.9633,-2.9222,.1628;1.7057,1.2109,1.2087;.4328,1.9035,-1.532;2.4223,4.2066,1.5724;.9244,3.3619,1.9986;.8717,4.7838,.9464;1.8664,4.6428,-1.4265;2.4694,3.1056,-2.0518;3.3937,3.9793,-.8263;2.6842,.7695,-1.7049;-3.078,2.1697,1.0033;-1.6273,-.5028,-.5973;-5.503,.7613,.7743;-6.1733,-1.6084,1.0131;-4.5491,-3.4295,.4849;-.9231,-2.0419,1.7406;-.4099,-3.912,-2.077;1.5384,-1.9796,2.0488;2.0688,-3.8652,-1.7683;3.0366,-2.8973,.3006; 0.2052335 0.1160878 0.0830170 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= 746 RedAO= T EigKep= 1.14D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.22D-07 NBFU= 744 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= 758 758 758 758 758 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94626392902 -2050.94626392891 0.000000000111 -2050.94626393 2 2.044045225034e+03 -1.057451775203e+04 3.601462698625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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 4.6375 267.35 0.0234 0.000 105 111 -0.11846 108 109 -0.14992 108 110 0.64806 108 111 0.11480 -2050.77584029 2 Singlet-A 4.7051 263.51 0.0017 0.000 108 109 0.68779 108 110 0.14515 3 Singlet-A 4.9187 252.07 0.1288 0.000 108 110 -0.10921 108 111 0.67999 4 Singlet-A 5.0769 244.21 0.0138 0.000 104 111 0.16157 105 115 -0.11666 106 110 0.12088 106 111 0.16629 106 115 0.11836 108 113 -0.16890 108 114 0.57631 5 Singlet-A 5.1455 240.96 0.0069 0.000 108 112 0.63710 108 113 -0.19833 108 114 -0.10403 6 Singlet-A 5.2373 236.73 0.0524 0.000 107 109 0.44014 107 111 -0.18267 107 112 -0.35754 107 113 -0.13216 108 113 -0.32205 7 Singlet-A 5.2826 234.70 0.0263 0.000 107 109 0.30642 108 112 0.25451 108 113 0.53693 108 114 0.12325 8 Singlet-A 5.4009 229.56 0.0167 0.000 105 110 -0.17182 105 111 -0.11141 106 110 -0.23599 107 109 0.23007 107 110 -0.27278 107 112 0.22770 107 113 0.32957 108 113 -0.11229 108 114 0.11900 108 115 0.17168 9 Singlet-A 5.4151 228.96 0.0262 0.000 104 110 -0.10071 104 111 0.11624 105 110 0.15973 106 110 0.28894 107 109 0.23127 107 110 0.26389 107 112 0.19044 107 113 0.31322 108 114 -0.18621 10 Singlet-A 5.4597 227.09 0.0033 0.000 104 111 0.12252 106 109 -0.43990 106 111 -0.12372 107 110 0.10338 108 115 0.46569 PT48532.800S 2024-09-21T11:09:52.000 -101.58269 -101.58040 -19.20190 -19.17647 -19.14117 -14.33197 -10.33323 -10.30117 -10.30092 -10.25600 -10.24801 -10.22858 -10.22697 -10.21949 -10.21918 -10.21713 -10.21641 -10.19694 -10.19541 -10.19287 -10.19040 -10.18771 -10.18738 -10.18693 -10.18654 -10.18509 -10.18071 -10.17854 -9.49730 -9.49491 -7.26212 -7.25985 -7.25198 -7.25164 -7.24948 -7.24926 -1.14188 -1.09635 -1.05772 -0.93652 -0.93055 -0.91307 -0.88837 -0.86847 -0.85375 -0.82477 -0.78893 -0.78021 -0.76899 -0.76297 -0.75432 -0.73924 -0.71569 -0.68696 -0.65477 -0.63695 -0.62458 -0.61355 -0.60463 -0.58873 -0.57938 -0.57007 -0.54713 -0.53600 -0.53086 -0.51040 -0.50594 -0.50332 -0.49842 -0.49437 -0.48553 -0.48135 -0.47130 -0.46170 -0.45739 -0.45643 -0.44278 -0.43935 -0.42982 -0.42498 -0.42429 -0.41917 -0.41632 -0.40884 -0.40354 -0.39977 -0.39566 -0.38485 -0.38336 -0.37951 -0.37391 -0.37263 -0.36574 -0.36014 -0.35769 -0.35428 -0.34696 -0.34358 -0.34168 -0.33759 -0.33144 -0.31829 -0.30809 -0.27969 -0.26997 -0.26793 -0.26062 -0.23801 -0.04521 -0.04075 -0.03519 -0.02825 -0.02507 -0.02204 -0.01477 -0.01066 -0.01030 0.00113 0.00484 0.00676 0.01022 0.01607 0.01641 0.02098 0.02587 0.03155 0.03310 0.03389 0.03677 0.04377 0.04468 0.04913 0.05076 0.05358 0.05699 0.06005 0.06224 0.06735 0.07346 0.07684 0.07784 0.08112 0.08552 0.08786 0.09188 0.09283 0.09573 0.09885 0.10191 0.10341 0.10628 0.10919 0.11042 0.11334 0.11392 0.11671 0.11936 0.12176 0.12598 0.12767 0.13123 0.13237 0.13455 0.13769 0.14038 0.14301 0.14554 0.14604 0.14956 0.15220 0.15334 0.15554 0.15869 0.15958 0.16200 0.16410 0.16596 0.16974 0.17505 0.17862 0.17894 0.18229 0.18400 0.18588 0.18915 0.19130 0.19223 0.19505 0.19884 0.20109 0.20257 0.20616 0.20669 0.20847 0.21210 0.21444 0.21830 0.22027 0.22123 0.22385 0.22479 0.22759 0.22815 0.22972 0.23332 0.23406 0.23649 0.23892 0.24147 0.24490 0.24826 0.25047 0.25162 0.25308 0.25574 0.25727 0.25968 0.26332 0.26607 0.26810 0.26866 0.27018 0.27197 0.27485 0.27660 0.27784 0.28412 0.28518 0.28654 0.29150 0.29390 0.29618 0.29735 0.30259 0.30323 0.30615 0.30932 0.31026 0.31512 0.31898 0.32241 0.32266 0.32535 0.33171 0.33601 0.33828 0.34117 0.34587 0.34903 0.35428 0.35669 0.35941 0.36105 0.36302 0.36830 0.37248 0.37851 0.38321 0.38555 0.39153 0.39537 0.40294 0.40672 0.40910 0.41475 0.42934 0.43127 0.43856 0.44437 0.45336 0.45894 0.46089 0.46468 0.46965 0.47501 0.48259 0.48810 0.49026 0.49372 0.50368 0.50837 0.51128 0.51446 0.52416 0.52743 0.53652 0.53813 0.54311 0.54911 0.55405 0.56629 0.56752 0.56893 0.57090 0.57395 0.58081 0.58590 0.59002 0.59136 0.59736 0.60019 0.60546 0.61084 0.61281 0.61685 0.61991 0.62663 0.63134 0.63739 0.64190 0.64470 0.64854 0.65446 0.65871 0.66644 0.66892 0.67136 0.67196 0.67910 0.67973 0.68502 0.69081 0.69392 0.69550 0.69738 0.70388 0.70679 0.70806 0.71488 0.71587 0.71765 0.72577 0.72874 0.73457 0.73865 0.74370 0.74596 0.75194 0.75457 0.75818 0.76342 0.76851 0.76984 0.77320 0.77770 0.78433 0.78812 0.79524 0.79988 0.80473 0.80536 0.81164 0.81190 0.81789 0.82533 0.82770 0.83407 0.83422 0.84852 0.85321 0.86174 0.86390 0.87087 0.87579 0.88475 0.89232 0.89979 0.90544 0.91155 0.91445 0.91607 0.92324 0.92768 0.93154 0.94162 0.94308 0.94977 0.95037 0.95753 0.96122 0.96926 0.97259 0.98838 0.99093 0.99426 1.00387 1.01131 1.01526 1.02217 1.02667 1.02843 1.03524 1.03635 1.04651 1.05292 1.05850 1.06714 1.07036 1.07222 1.07534 1.08822 1.09626 1.10047 1.10262 1.11351 1.12292 1.13249 1.14157 1.14971 1.15424 1.15924 1.18157 1.18692 1.19211 1.20259 1.21048 1.22308 1.22938 1.25084 1.26546 1.27274 1.28455 1.28766 1.29512 1.30827 1.31244 1.31832 1.32901 1.33170 1.34783 1.36106 1.36589 1.39060 1.40274 1.40611 1.41862 1.42835 1.43989 1.44485 1.44780 1.46297 1.46695 1.47516 1.47827 1.48894 1.50005 1.50388 1.51241 1.51458 1.52234 1.53034 1.53749 1.54101 1.54585 1.55385 1.56487 1.56718 1.57695 1.57952 1.58515 1.58736 1.59618 1.59943 1.60282 1.61185 1.62351 1.63221 1.64363 1.64840 1.65622 1.66085 1.66194 1.66481 1.67119 1.68006 1.69073 1.69741 1.70881 1.71158 1.71209 1.72039 1.73112 1.74022 1.74101 1.74628 1.75853 1.76158 1.76964 1.77696 1.78469 1.79169 1.80165 1.80242 1.82385 1.83615 1.83938 1.84445 1.85692 1.85988 1.87877 1.88333 1.88961 1.89451 1.90812 1.91260 1.91825 1.93033 1.93111 1.94292 1.94405 1.95162 1.95593 1.96814 1.97502 1.97634 1.97931 1.99093 1.99400 1.99901 2.00385 2.01349 2.02129 2.02466 2.03136 2.04335 2.05227 2.06500 2.07548 2.08132 2.08532 2.09177 2.09787 2.10526 2.10860 2.12312 2.13904 2.15005 2.15651 2.17781 2.17857 2.20904 2.21993 2.22110 2.24336 2.26310 2.27179 2.28069 2.29264 2.30245 2.31735 2.32750 2.33653 2.33936 2.34346 2.35430 2.38052 2.38746 2.40192 2.40725 2.41119 2.43110 2.44123 2.45397 2.46759 2.47554 2.48375 2.48995 2.50017 2.50434 2.51107 2.51413 2.53349 2.54368 2.55801 2.56219 2.60416 2.60832 2.61458 2.61989 2.63047 2.63961 2.65024 2.65408 2.66145 2.66563 2.67279 2.70066 2.70128 2.70299 2.71362 2.71757 2.72381 2.72591 2.73809 2.75115 2.75600 2.76072 2.76443 2.77092 2.77740 2.78441 2.79198 2.79850 2.80550 2.81463 2.82341 2.82910 2.83590 2.84430 2.84710 2.85461 2.86273 2.87073 2.87665 2.88561 2.89308 2.90690 2.91449 2.92616 2.93713 2.94021 2.94218 2.96058 2.96588 2.97350 2.98691 2.99974 3.00243 3.01938 3.04073 3.05636 3.06538 3.07273 3.08621 3.09617 3.10546 3.10670 3.12890 3.14207 3.15635 3.16160 3.17416 3.17845 3.19060 3.19783 3.21505 3.23965 3.24573 3.27043 3.28851 3.33103 3.34968 3.36195 3.36968 3.37812 3.39913 3.41597 3.45915 3.46505 3.52444 3.54089 3.55464 3.57093 3.60152 3.61519 3.63185 3.64171 3.65767 3.68077 3.70499 3.72675 3.77033 3.78247 3.80865 3.82300 3.83821 3.86306 3.93859 3.97662 3.99122 4.01258 4.02412 4.03694 4.06220 4.10027 4.13792 4.14647 4.15508 4.17216 4.18784 4.21323 4.24883 4.29056 4.30469 4.51667 4.53914 4.61988 4.83822 4.84914 5.11077 5.12934 5.14857 5.27824 5.41243 5.43831 5.65907 5.88753 5.89395 9.78147 9.80164 23.52971 23.58518 23.61993 23.75428 23.78195 23.85777 23.86251 23.93767 23.94901 23.95374 23.95983 23.97273 23.97627 23.98985 24.06265 24.07273 24.08567 24.09641 24.17665 24.17899 24.19372 24.34154 25.93367 25.97113 25.99938 26.11201 26.61469 26.71907 35.87773 49.91635 49.98136 50.02014 215.77777 215.80057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.095666 0.266564 0.219240 -0.146455 0.026943 -0.249075 0.401769 0.587538 -0.057424 -0.519643 -0.422300 -1.277708 -1.132139 0.133935 0.959068 0.756423 -0.586371 0.321600 -0.372588 -0.706539 -0.238673 -0.260280 -0.764190 0.303624 -0.007887 -0.007415 -0.449984 0.257028 0.175580 0.170494 0.150664 0.168368 0.147582 0.158090 0.128147 0.154376 0.156359 0.232151 0.163779 0.129162 0.136302 0.134185 0.140931 0.130007 0.139773 0.131701 0.121623 -0.00000 2.3971 0.0571 0.6891 2.4949 -188.3943 -181.7734 -180.0715 17.8417 -15.2349 5.7782 -4.9812 1.6397 3.3416 17.8417 -15.2349 5.7782 24.5462 16.7384 1.2208 76.9368 -80.8869 73.9987 45.2176 -19.5389 9.5468 -26.0323 -10467.2648 -5946.8378 -1118.0124 487.9673 -428.7489 243.9856 156.4423 -4.7858 42.0965 -2845.1892 -1973.4276 -1172.2638 165.8348 -166.3907 42.7102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Cypermethrin-beta CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9462639 RMSD=1.768e-10 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.8973344174 -0.2036550944 1.9153105577 0 -4.9291003043 0.5591667525 -0.7185768355 0 1.9031830455 -1.7255148339 -0.7901181592 0 1.1490100891 -1.8073055588 1.3455661968 0 1.8711959818 3.2856206044 -0.3893217435 0 4.888684826 -2.6795055811 -1.9517791711 0 -1.349247042 -3.1622860663 -0.022140039 0 -1.6499663843 -1.7087639641 0.2745166933 0 -0.3801019237 -2.0729672728 -0.4938115727 0 -0.9815849452 -4.0578739218 1.1453770928 0 -2.1226643251 -3.879157259 -1.1141201466 0 -2.7188391039 -0.9646636713 -0.4160037297 0 0.9273708245 -1.8616127424 0.1614306986 0 -3.7061372272 -0.3021950428 0.1830330081 0 3.2362729696 -1.4758668271 -0.3131673893 0 3.5434408998 0.0149895032 -0.1871355114 0 4.1458818159 -2.1530241668 -1.2462181622 0 2.5396842018 0.9557114623 -0.3827692646 0 4.8300611575 0.4200202149 0.1746024441 0 2.8186647803 2.3088182536 -0.1865411954 0 5.1004838285 1.7757402116 0.3400644145 0 4.0979232163 2.7270650428 0.1681645941 0 0.5405522851 3.032638699 -0.0907819759 0 0.1571403707 2.3963096806 1.0902096413 0 -0.410558647 3.509132438 -0.9879511775 0 -1.1986195064 2.2359909355 1.3646716617 0 -1.7644576664 3.3504678985 -0.6961313425 0 -2.1626446708 2.7139578764 0.4778569585 0 -1.4674679714 -1.4187031172 1.3027100593 0 -0.3729090204 -1.8844210872 -1.5602031319 0 -1.8932702679 -4.4784511727 1.5796864624 0 -0.4425465666 -3.5218656209 1.9250850449 0 -0.3566696903 -4.8899044121 0.8058435102 0 -1.5539693864 -4.7422626609 -1.4711308991 0 -2.3357673983 -3.2407767584 -1.972993993 0 -3.0769608986 -4.2418051996 -0.7207041561 0 -2.7193420975 -0.9488335998 -1.4996663221 0 3.3467437043 -1.9397578542 0.6726010567 0 1.5452884533 0.6557212813 -0.679052681 0 5.6153631405 -0.3134031338 0.3186223245 0 6.0988165434 2.0948361623 0.6155183912 0 4.2869042375 3.7843503802 0.3051035594 0 0.9096463476 2.0305754046 1.7777151569 0 -0.077352423 4.0001984396 -1.894031403 0 -1.5032709098 1.7375617334 2.2773090161 0 -2.5086246384 3.7209942407 -1.391837502 0 -3.2147146675 2.5882963066 0.6991794284 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8973,-.2037,1.9153;-4.9291,.5592,-.7186;1.9032,-1.7255,-.7901;1.149,-1.8073,1.3456;1.8712,3.2856,-.3893;4.8887,-2.6795,-1.9518;-1.3492,-3.1623,-.0221;-1.65,-1.7088,.2745;-.3801,-2.073,-.4938;-.9816,-4.0579,1.1454;-2.1227,-3.8792,-1.1141;-2.7188,-.9647,-.416;.9274,-1.8616,.1614;-3.7061,-.3022,.183;3.2363,-1.4759,-.3132;3.5434,.015,-.1871;4.1459,-2.153,-1.2462;2.5397,.9557,-.3828;4.8301,.42,.1746;2.8187,2.3088,-.1865;5.1005,1.7757,.3401;4.0979,2.7271,.1682;.5406,3.0326,-.0908;.1571,2.3963,1.0902;-.4106,3.5091,-.988;-1.1986,2.236,1.3647;-1.7645,3.3505,-.6961;-2.1626,2.714,.4779;-1.4675,-1.4187,1.3027;-.3729,-1.8844,-1.5602;-1.8933,-4.4785,1.5797;-.4425,-3.5219,1.9251;-.3567,-4.8899,.8058;-1.554,-4.7423,-1.4711;-2.3358,-3.2408,-1.973;-3.077,-4.2418,-.7207;-2.7193,-.9488,-1.4997;3.3467,-1.9398,.6726;1.5453,.6557,-.6791;5.6154,-.3134,.3186;6.0988,2.0948,.6155;4.2869,3.7843,.3051;.9096,2.0306,1.7777;-.0774,4.0002,-1.894;-1.5033,1.7376,2.2773;-2.5086,3.721,-1.3918;-3.2147,2.5883,.6992; 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 Cypermethrin-beta CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2878.1219114986 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0583470561 0.000000 2.929812 0.000000 6.578860 7.204511 0.000000 5.325589 6.841367 2.266410 0.000000 7.124768 7.333893 5.027240 5.428562 0.000000 9.913544 10.411469 3.342570 5.061461 6.865074 0.000000 4.358895 5.210526 3.637637 3.154026 7.216757 6.547395 0.000000 3.163577 4.108828 3.709259 2.998521 6.146799 6.975148 1.513659 0.000000 4.655010 5.260422 2.328500 2.406672 5.813237 5.500334 1.532427 1.528243 0.000000 4.893812 6.354075 4.184248 3.105571 8.026243 6.778816 1.516690 2.592961 2.643591 0.000000 5.082934 5.266048 4.577183 4.587644 8.234701 7.162392 1.518058 2.619611 2.585271 2.537583 0.000000 2.720848 2.701641 4.699143 4.332832 6.255721 7.948189 2.619247 1.474107 2.589224 3.876069 3.055661 0.000000 5.394692 6.397878 1.369736 1.205923 5.261953 4.563618 2.628391 2.584341 1.477666 3.071779 3.873013 3.799052 0.000000 1.745581 1.746563 5.868333 5.214336 6.656325 9.169514 3.711758 2.492919 3.828350 4.738609 4.121244 1.331340 4.888931 0.000000 7.581094 8.424906 1.437684 2.686618 4.953887 2.619973 4.894456 4.926961 3.669786 5.156010 5.927524 5.977898 2.388529 7.058384 0.000000 7.735194 8.506616 2.466453 3.376867 3.678901 3.490552 5.836154 5.491441 4.455087 6.232148 6.937466 6.342575 3.238357 7.265949 1.527380 0.000000 8.859381 9.486289 2.328194 3.977198 5.957124 1.151849 5.719564 6.008482 4.588797 5.969849 6.503204 7.016114 3.524941 8.192834 1.468507 2.486941 0.000000 6.932569 7.486839 2.785685 3.543357 2.423922 4.603738 5.675539 5.008455 4.208370 6.314318 6.756354 5.598304 3.291356 6.396307 2.530346 1.389517 3.604116 0.000000 8.921125 9.800937 3.755079 4.458954 4.157470 3.759255 7.145311 6.821471 5.814427 7.400620 8.275514 7.697536 4.520732 8.566700 2.524375 1.396530 3.017845 2.417324 0.000000 7.472279 7.960666 4.180700 4.698678 1.375849 5.681938 6.879789 6.026791 5.433835 7.533304 7.972965 6.436792 4.592447 7.037543 3.809760 2.405608 4.774145 1.395433 2.782750 0.000000 9.346665 10.158412 4.874303 5.428019 3.638687 5.014641 8.131072 7.597015 6.748683 8.465881 9.287970 8.320052 5.538693 9.049809 3.804595 2.408851 4.343126 2.784355 1.392294 2.401704 0.000000 8.692858 9.325945 5.055755 5.535601 2.362433 5.860928 8.024484 7.261276 6.597820 8.531808 9.164177 7.774211 5.577492 8.371380 4.317263 2.790886 5.081146 2.422670 2.420439 1.391851 1.392730 0.000000 5.847465 6.035668 4.998586 5.085113 1.386989 7.416074 6.477125 5.235715 5.203580 7.356654 7.477491 5.167962 4.915988 5.406520 5.257660 4.258266 6.420633 2.897484 5.029522 2.392255 4.749568 3.579849 0.000000 4.886653 5.702337 4.855279 4.326591 2.432668 7.576616 5.865536 4.558796 4.772021 6.554100 7.031221 4.672909 4.425583 4.798939 5.142400 4.332358 6.485784 3.149842 5.155603 2.953212 5.038300 4.060706 1.395228 0.000000 5.862706 5.402969 5.726611 6.011828 2.369540 8.204279 6.806009 5.509664 5.604011 7.882686 7.585120 5.066570 5.652967 5.172839 6.213287 5.337083 7.272405 3.948435 6.193403 3.537075 5.927889 4.719602 1.391607 2.424749 0.000000 3.679421 4.590006 5.473374 4.675465 3.688087 8.498013 5.575601 4.117432 4.763513 6.301423 6.662830 3.965610 4.770532 3.758497 6.021736 5.461510 7.392151 4.320599 6.407730 4.306987 6.398465 5.452169 2.403687 1.392522 2.788685 0.000000 4.899039 4.219814 6.263068 6.265736 3.649153 9.066506 6.560688 5.152775 5.600984 7.673824 7.250552 4.428281 5.928502 4.229066 6.960422 6.289537 8.094636 4.935453 7.268657 4.727550 7.119051 5.958452 2.404274 2.791768 1.394050 2.410216 0.000000 3.686175 3.705112 6.152043 5.671137 4.165413 9.204011 5.953306 4.456978 5.199639 6.906388 6.782710 3.826303 5.530295 3.400951 6.879583 6.347130 8.152144 5.093526 7.365599 5.041727 7.324771 6.268237 2.780680 2.420182 2.418822 1.394359 1.393537 0.000000 2.784937 4.469952 3.979366 2.645526 6.011681 7.251345 2.193008 1.083800 2.199526 2.688133 3.510582 2.173950 2.689599 2.740786 4.973882 5.420731 6.208539 4.953378 6.656756 5.872241 7.366760 7.031939 5.078229 4.151967 5.536041 3.665093 5.179630 4.271129 0.000000 5.227403 5.238161 2.408086 3.281110 5.756414 5.335716 2.225267 2.242304 1.082955 3.523428 2.690652 2.767406 2.157608 4.080775 3.840340 4.564085 4.537643 4.235080 5.949025 5.445764 6.853162 6.651421 5.212589 5.062637 5.423957 5.120008 5.485170 5.338720 3.100197 0.000000 4.733159 6.314735 5.254302 4.055281 8.850368 7.855086 2.143385 3.071454 3.517872 1.093929 2.769182 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5.140976 3.968502 2.371534 3.402695 0.000000 7.552155 8.756118 2.066232 2.302273 5.532585 3.132440 4.901996 5.017862 3.907383 4.841938 6.071908 6.239164 2.474018 7.257025 1.095052 2.144499 2.089491 3.185733 2.831393 4.366622 4.122028 4.753731 5.760399 5.399023 6.823867 6.210971 7.482265 7.214455 4.883152 4.338697 5.892836 4.293076 4.736707 6.038759 6.401778 6.964532 6.519055 0.000000 6.090270 6.475229 2.410541 3.212883 2.665808 4.890999 4.836016 4.087755 3.344725 5.650806 5.848785 4.569204 2.724923 5.407242 2.745354 2.155257 3.869601 1.080093 3.402060 2.144011 3.864254 3.394729 2.646752 2.843746 3.473141 3.768699 4.268064 4.395856 4.160207 3.302761 6.579158 5.308979 6.047836 6.274633 5.649741 6.734441 4.629803 3.436382 0.000000 9.646392 10.631221 4.123548 4.820235 5.241464 3.358754 7.532466 7.398242 6.300930 7.630486 8.639700 8.391826 4.939528 9.322493 2.722233 2.157891 2.827067 3.400353 1.084136 3.866879 2.151762 3.401427 6.092398 6.142482 7.254698 7.350101 8.301532 8.347914 7.235787 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7.662758 7.789796 6.450199 2.481455 4.955083 0.000000 5.316824 4.038457 7.034954 7.171734 4.514135 9.797965 7.113352 5.744241 6.237552 8.323467 7.615011 4.790807 6.736780 4.483336 7.821428 7.198144 8.877373 5.843837 8.197955 5.641542 8.042514 6.860610 3.385862 3.875777 2.147066 3.394067 1.084012 2.151646 5.895853 6.000859 8.742970 8.229804 9.143757 8.517298 6.988124 8.011217 4.675823 8.401866 5.132073 9.230450 8.986763 7.004487 4.958645 2.498247 4.290382 0.000000 3.120887 3.011066 6.857102 6.227457 5.247626 10.022096 6.088470 4.592766 5.584410 7.025492 6.805041 3.756734 6.103092 2.977053 7.691392 7.285611 8.969006 6.078573 8.348354 6.104447 8.362520 7.333206 3.863096 3.399878 3.399653 2.152124 2.151986 1.082417 4.412841 5.760718 7.242957 6.820692 8.006453 7.823389 6.472337 6.977488 4.194235 7.972247 5.319022 9.302417 9.326970 7.606584 4.299377 4.308277 2.478565 2.480709 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.059,-.2345,1.5672;4.8064,-.9567,-1.1721;-1.78,1.9028,-.582;-.8542,1.8186,1.485;-2.1615,-3.1062,-.3877;-4.7518,3.1618,-1.4515;1.6379,3.0191,-.0303;1.831,1.5328,.1814;.5415,2.0399,-.4632;1.4452,3.8863,1.1989;2.3827,3.7184,-1.1532;2.7713,.7339,-.6252;-.7234,1.9099,.2896;3.7403,-.038,-.1377;-3.0878,1.7454,-.0061;-3.5152,.2818,.0848;-4.005,2.5411,-.8321;-2.6177,-.7307,-.2315;-4.7999,-.0288,.5359;-2.9993,-2.0629,-.0674;-5.1757,-1.3628,.6685;-4.2784,-2.3869,.3754;-.7941,-2.982,-.1911;-.2631,-2.4374,.9786;.0366,-3.4947,-1.1828;1.1191,-2.4064,1.1454;1.4181,-3.466,-.9986;1.9633,-2.9222,.1628;1.7057,1.2109,1.2087;.4328,1.9035,-1.532;2.4223,4.2066,1.5724;.9244,3.3619,1.9986;.8717,4.7838,.9464;1.8664,4.6428,-1.4265;2.4694,3.1056,-2.0518;3.3937,3.9793,-.8263;2.6842,.7695,-1.7049;-3.078,2.1697,1.0033;-1.6273,-.5028,-.5973;-5.503,.7613,.7743;-6.1733,-1.6084,1.0131;-4.5491,-3.4295,.4849;-.9231,-2.0419,1.7406;-.4099,-3.912,-2.077;1.5384,-1.9796,2.0488;2.0688,-3.8652,-1.7683;3.0366,-2.8973,.3006; 0.2052335 0.1160878 0.0830170 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= 1279 RedAO= T EigKep= 1.04D-06 NBF= 1279 NBsUse= 1274 1.00D-06 EigRej= 9.34D-07 NBFU= 1274 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= 1413 1413 1413 1413 1413 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.95152502180 -2051.03625700095 -0.084731979151 -2051.03578224280 0.000474758145 -2051.03684306442 -0.001060821616 -2051.03688054877 -0.000037484350 -2051.03688817291 -0.000007624142 -2051.03689061309 -0.000002440172 -2051.03689081631 -0.000000203223 -2051.03689084028 -0.000000023976 -2051.03689084203 -0.000000001750 -2051.03689084188 0.000000000155 -2051.03689084207 -0.000000000191 -2051.03689084224 -0.000000000171 -2051.03689084 13 2.043659720658e+03 -1.057468861801e+04 3.601928442067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.63136 0.63500 0.63802 0.64070 0.64400 0.64799 0.65138 0.65542 0.65975 0.66221 0.66579 0.67078 0.67211 0.67741 0.68083 0.68395 0.69034 0.69061 0.69456 0.69739 0.70083 0.70340 0.71149 0.71406 0.71520 0.71670 0.71987 0.72593 0.72617 0.72869 0.73367 0.73506 0.73939 0.74271 0.74703 0.75399 0.75912 0.76181 0.76751 0.77133 0.77614 0.77839 0.77924 0.78256 0.78416 0.78903 0.79388 0.79872 0.80031 0.80596 0.81440 0.82012 0.82374 0.82610 0.83035 0.83496 0.83578 0.83825 0.84211 0.84696 0.85018 0.85965 0.86130 0.86390 0.86766 0.87204 0.87692 0.88292 0.88727 0.89140 0.89874 0.90327 0.91015 0.91149 0.91852 0.92180 0.92653 0.92865 0.93408 0.94250 0.94983 0.95648 0.95984 0.96434 0.97080 0.97402 0.98034 0.98584 0.98654 0.98807 0.99315 0.99844 1.00340 1.00603 1.01754 1.02176 1.02402 1.02818 1.03443 1.03866 1.04123 1.05006 1.05580 1.06347 1.06734 1.07543 1.07725 1.08181 1.08376 1.08999 1.09428 1.09839 1.10319 1.10594 1.11592 1.11845 1.12157 1.12605 1.12774 1.12989 1.13561 1.13713 1.14364 1.14649 1.15027 1.15618 1.15823 1.16106 1.16417 1.16923 1.17248 1.17614 1.18090 1.18523 1.18653 1.19161 1.19406 1.19779 1.20115 1.20633 1.20806 1.21060 1.21772 1.21889 1.21988 1.22301 1.22932 1.23242 1.23340 1.23774 1.24211 1.24748 1.24962 1.25391 1.25632 1.25964 1.26342 1.26557 1.26864 1.27606 1.27921 1.28285 1.28688 1.29246 1.29629 1.30031 1.30235 1.30377 1.30634 1.30771 1.31518 1.32093 1.32712 1.33169 1.33647 1.33936 1.34108 1.34303 1.34656 1.34942 1.35060 1.35428 1.35850 1.35903 1.36886 1.37172 1.37685 1.37929 1.38424 1.38569 1.39078 1.39548 1.39813 1.40064 1.40365 1.40839 1.40995 1.41687 1.41949 1.42604 1.42709 1.43201 1.43333 1.44300 1.44519 1.44919 1.45352 1.45871 1.46101 1.46376 1.47004 1.47370 1.47526 1.48130 1.48400 1.49027 1.49768 1.50044 1.50435 1.50804 1.51106 1.51246 1.51892 1.52631 1.53171 1.53287 1.54252 1.54499 1.54773 1.55365 1.56038 1.56533 1.56716 1.57497 1.58246 1.58523 1.59201 1.59901 1.60279 1.60648 1.60922 1.62018 1.62446 1.62593 1.63425 1.63733 1.64092 1.64640 1.65589 1.66413 1.67072 1.67793 1.68059 1.68885 1.69226 1.69916 1.70999 1.71090 1.71834 1.72621 1.72768 1.73785 1.74014 1.75308 1.75553 1.75874 1.77311 1.77448 1.78348 1.79015 1.80175 1.80692 1.81474 1.82543 1.82828 1.83519 1.84009 1.85297 1.85594 1.85734 1.86390 1.88196 1.88899 1.89129 1.89672 1.90570 1.91050 1.91552 1.91727 1.93163 1.93717 1.95604 1.95977 1.96759 1.97651 1.97905 1.97943 1.98458 1.99709 2.00106 2.00633 2.01240 2.02325 2.02831 2.03668 2.03722 2.04797 2.05529 2.05870 2.06511 2.06561 2.07080 2.08036 2.08728 2.08881 2.09395 2.10388 2.10779 2.11242 2.11574 2.11898 2.12872 2.13761 2.13925 2.14821 2.15522 2.16065 2.16792 2.17568 2.18538 2.18950 2.20033 2.20123 2.20905 2.21466 2.23184 2.23617 2.24147 2.24944 2.26020 2.27080 2.28015 2.29349 2.29771 2.30942 2.31086 2.32587 2.33750 2.35432 2.35963 2.37522 2.38212 2.38728 2.39481 2.40038 2.40489 2.40734 2.41682 2.41840 2.42414 2.42685 2.43206 2.43837 2.44336 2.45167 2.45846 2.46047 2.47310 2.48859 2.49348 2.50040 2.51158 2.51593 2.53112 2.54184 2.54570 2.56007 2.57274 2.59344 2.60130 2.62406 2.64276 2.64996 2.65118 2.65979 2.66463 2.68536 2.69353 2.70525 2.71362 2.73268 2.74452 2.75809 2.76895 2.77749 2.78037 2.78688 2.79049 2.80404 2.80960 2.80972 2.81433 2.82169 2.82394 2.82959 2.83428 2.84646 2.85120 2.85569 2.86361 2.87016 2.87770 2.88088 2.88697 2.89356 2.89728 2.90108 2.90217 2.90750 2.92023 2.92139 2.92523 2.92842 2.93047 2.93715 2.94055 2.94447 2.94971 2.95726 2.96469 2.96781 2.97071 2.97665 2.98114 2.98633 2.99361 3.00006 3.00315 3.00724 3.01651 3.01833 3.02208 3.03204 3.04405 3.04663 3.05236 3.05321 3.06279 3.07299 3.07633 3.08584 3.09327 3.09963 3.10090 3.10786 3.11631 3.12144 3.13725 3.14192 3.14666 3.15008 3.16288 3.16663 3.16857 3.17351 3.18382 3.19301 3.20926 3.21024 3.21226 3.21546 3.21696 3.22688 3.23118 3.23526 3.24345 3.25021 3.25207 3.25807 3.26712 3.27096 3.27504 3.27635 3.28824 3.29554 3.30388 3.31176 3.32020 3.32336 3.32877 3.33119 3.33379 3.33744 3.34644 3.35848 3.36082 3.36639 3.36857 3.37655 3.38148 3.39450 3.40005 3.40700 3.41518 3.41828 3.42461 3.42579 3.43570 3.44506 3.45799 3.46399 3.47585 3.47983 3.49418 3.49736 3.50154 3.50814 3.51273 3.52456 3.53667 3.54499 3.55203 3.55436 3.56229 3.56312 3.56981 3.57830 3.58295 3.58857 3.59706 3.59859 3.61023 3.62180 3.62504 3.62892 3.63479 3.64650 3.66102 3.66445 3.66822 3.67203 3.67261 3.68011 3.68265 3.69644 3.70432 3.70719 3.71477 3.72148 3.72811 3.73653 3.75079 3.76080 3.77143 3.77498 3.78150 3.78531 3.79170 3.80637 3.80938 3.81554 3.82996 3.83036 3.84518 3.84949 3.85668 3.87018 3.87174 3.88932 3.88942 3.90087 3.91036 3.91902 3.93795 3.96895 3.97868 3.99166 3.99860 4.01256 4.01870 4.03150 4.04566 4.05543 4.07508 4.10220 4.11942 4.13435 4.14516 4.16462 4.16700 4.17064 4.17863 4.18864 4.20272 4.20502 4.21195 4.22618 4.23995 4.24485 4.25565 4.27147 4.27928 4.28129 4.29271 4.29647 4.30232 4.31406 4.32506 4.32545 4.33151 4.33743 4.34112 4.34530 4.35327 4.35480 4.35878 4.36538 4.37177 4.37757 4.38299 4.38392 4.39305 4.39543 4.40107 4.41319 4.41971 4.43850 4.44249 4.45032 4.46256 4.46729 4.47346 4.48372 4.48866 4.49584 4.50301 4.51024 4.51637 4.52350 4.52938 4.53159 4.54114 4.54621 4.55418 4.55927 4.56391 4.57120 4.57462 4.58282 4.59239 4.60786 4.61281 4.62787 4.63225 4.65420 4.65511 4.67199 4.69079 4.70716 4.71117 4.71816 4.74172 4.75913 4.76564 4.77829 4.78915 4.80449 4.80755 4.82038 4.83829 4.84835 4.86740 4.87941 4.89482 4.91029 4.95834 4.97833 4.98695 5.01268 5.01381 5.07962 5.09478 5.11900 5.15748 5.16191 5.16772 5.18669 5.19786 5.20353 5.21869 5.22222 5.24203 5.25838 5.27626 5.29356 5.29937 5.31168 5.32506 5.33642 5.35523 5.36996 5.38133 5.40478 5.42356 5.47474 5.48330 5.49423 5.52061 5.53017 5.54763 5.55813 5.56014 5.60201 5.62215 5.63383 5.64037 5.68296 5.69077 5.71469 5.72991 5.74825 5.76612 5.77702 5.78579 5.80655 5.81842 5.83192 5.84290 5.84718 5.88566 5.89359 5.90443 5.93583 5.93783 5.94354 5.95551 5.96934 5.97849 5.99151 6.00156 6.01362 6.03297 6.10980 6.15281 6.20038 6.21270 6.26413 6.36397 6.48165 6.50839 6.61742 6.64612 6.68669 6.77374 6.86434 6.93460 7.02800 7.04978 7.07823 7.09119 7.10377 7.10728 7.12958 7.14500 7.16199 7.17068 7.17853 7.18313 7.19268 7.20083 7.21212 7.22067 7.22499 7.24126 7.25357 7.26773 7.28004 7.28268 7.30520 7.30941 7.31502 7.32524 7.32947 7.33581 7.33759 7.35655 7.35967 7.37204 7.38480 7.41152 7.42934 7.43775 7.44381 7.44906 7.45983 7.46941 7.47306 7.48398 7.48969 7.49581 7.51349 7.53150 7.54668 7.56454 7.57065 7.59383 7.61519 7.61847 7.63313 7.64789 7.64935 7.66816 7.67941 7.69058 7.69672 7.71466 7.73567 7.77067 7.80572 7.82248 7.86426 7.86552 7.88991 7.90240 7.90749 7.94032 7.94436 7.94885 7.96319 7.96519 7.97130 7.97641 8.00406 8.00898 8.02284 8.03023 8.05707 8.08017 8.10379 8.10687 8.12351 8.15377 8.19352 8.20828 8.24783 8.26254 8.27517 8.28294 8.29405 8.30872 8.33247 8.34604 8.39946 8.44753 8.45691 8.48472 8.52437 8.58232 8.59061 8.62226 8.68215 8.71809 8.72578 8.87554 9.01941 9.37715 9.39518 10.06224 10.07922 10.20439 10.21043 10.89162 10.90683 11.17666 14.42599 14.43591 14.46432 14.47399 14.48198 14.48849 14.59240 14.62507 14.69331 14.81393 14.95264 15.08015 15.10026 15.11466 15.21397 23.97938 24.05854 24.07387 24.31551 24.42812 24.56307 24.60227 24.65495 24.73103 24.96412 24.97007 24.97473 24.98824 25.16131 25.24631 25.37721 25.38796 25.40571 25.41299 25.70454 25.79821 25.80868 26.19135 26.24646 26.61894 26.72392 27.90970 28.42099 37.01625 50.24268 50.29156 50.51450 216.07973 216.11332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.923002 -0.772850 -0.500491 -0.679441 -0.781181 -1.099662 0.429195 0.250987 0.159696 -0.512204 -0.427813 0.216786 -0.067907 0.908449 1.127144 0.342888 0.691637 -0.504240 -0.277007 0.252730 -0.110208 -0.230668 0.389562 -0.215327 -0.262897 0.385511 -0.229205 -0.413442 0.148796 0.126535 0.142813 0.177648 0.146487 0.146848 0.146272 0.150196 0.157230 0.202205 0.194630 0.145689 0.135953 0.146730 0.152312 0.145584 0.132988 0.133919 0.120127 -0.00000 2.4356 -0.0560 0.6518 2.5219 -188.1562 -181.1211 -179.6257 18.1052 -14.7878 5.6554 -5.1885 1.8466 3.3420 18.1052 -14.7878 5.6554 31.2319 13.7990 1.5395 76.4178 -81.1130 73.0506 44.6036 -19.1501 9.6674 -26.4356 -10451.1145 -5930.8467 -1117.2623 488.1231 -418.2059 246.0669 153.6010 -4.6433 41.3639 -2842.9671 -1967.7929 -1171.3839 166.0758 -162.8771 42.9037 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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) GINC-HAMILTON04 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Cypermethrin-beta CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0368908 RMSD=2.888e-09 Dipole=-0.9319145,-0.073512,0.3325368 Quadrupole=-4.1755448,3.9720257,0.2035191,12.012305,12.3666756,-4.1666015 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.8973344174 -0.2036550944 1.9153105577 0 -4.9291003043 0.5591667525 -0.7185768355 0 1.9031830455 -1.7255148339 -0.7901181592 0 1.1490100891 -1.8073055588 1.3455661968 0 1.8711959818 3.2856206044 -0.3893217435 0 4.888684826 -2.6795055811 -1.9517791711 0 -1.349247042 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0 -1.8932702679 -4.4784511727 1.5796864624 0 -0.4425465666 -3.5218656209 1.9250850449 0 -0.3566696903 -4.8899044121 0.8058435102 0 -1.5539693864 -4.7422626609 -1.4711308991 0 -2.3357673983 -3.2407767584 -1.972993993 0 -3.0769608986 -4.2418051996 -0.7207041561 0 -2.7193420975 -0.9488335998 -1.4996663221 0 3.3467437043 -1.9397578542 0.6726010567 0 1.5452884533 0.6557212813 -0.679052681 0 5.6153631405 -0.3134031338 0.3186223245 0 6.0988165434 2.0948361623 0.6155183912 0 4.2869042375 3.7843503802 0.3051035594 0 0.9096463476 2.0305754046 1.7777151569 0 -0.077352423 4.0001984396 -1.894031403 0 -1.5032709098 1.7375617334 2.2773090161 0 -2.5086246384 3.7209942407 -1.391837502 0 -3.2147146675 2.5882963066 0.6991794284