Gaussian 16 GINC-BELVIS16 APULGAR Optimization Cypermethrin-beta CONF4 octanol EM64L-G16RevC.01 7-Oct-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 scrf=(smd,Solvent=n-Octanol) 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:-3.8839,-.2134,1.8088;-4.8862,.4651,-.8113;1.9093,-1.7926,-.9272;1.263,-1.6756,1.21;1.9177,3.2181,-.5218;4.7359,-2.193,-2.5802;-1.2907,-3.1274,.043;-1.5807,-1.6704,.2574;-.349,-2.0806,-.5231;-.8947,-3.9522,1.2417;-2.0952,-3.9016,-.9721;-2.6622,-.9836,-.4649;.9841,-1.8331,.0507;-3.6709,-.3394,.1059;3.2428,-1.5167,-.5446;3.4826,-.0602,-.1993;4.0607,-1.8982,-1.6988;2.5702,.9158,-.5629;4.6476,.2811,.4791;2.8113,2.2355,-.2004;4.8952,1.6082,.7892;3.9731,2.5934,.4638;.5999,3.0378,-.1933;-.3472,3.572,-1.0558;.2105,2.3893,.9739;-1.6947,3.4589,-.7437;-1.1406,2.2779,1.2679;-2.0986,2.8081,.4142;-1.3881,-1.3155,1.2642;-.4011,-1.9582,-1.5993;-.2003,-4.7449,.956;-1.7822,-4.4291,1.6619;-.4341,-3.367,2.0346;-2.3023,-3.3322,-1.8776;-3.0514,-4.2091,-.5447;-1.5589,-4.8046,-1.2688;-2.6424,-1.001,-1.5481;3.5527,-2.1486,.2959;1.6692,.6719,-1.1128;5.3581,-.4851,.7648;5.8033,1.8784,1.3124;4.1496,3.6277,.7306;-.0302,4.0755,-1.9609;.9443,1.9779,1.6561;-2.4321,3.8775,-1.4166;-1.4404,1.7734,2.1775;-3.1502,2.7224,.653; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499499/Gau-2712568.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499499/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF4 octanol 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 1.7208 1.7221 1.3468 1.4144 1.2028 1.3665 1.37 1.1487 1.501 1.5176 1.508 1.509 1.5147 1.4707 1.0847 1.4723 1.0844 1.0919 1.0916 1.0878 1.0896 1.0916 1.0914 1.326 1.0835 1.516 1.4652 1.0962 1.3847 1.3906 1.3896 1.0833 1.3852 1.0833 1.3852 1.3881 1.0823 1.0827 1.3879 1.3909 1.3879 1.0831 1.3872 1.083 1.3883 1.0825 1.3884 1.0825 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 117.2022 118.5513 117.9137 119.4119 120.727 115.7074 113.2092 121.6816 114.5699 118.1192 114.9958 115.6972 122.1662 114.7259 119.3311 116.2173 114.2891 110.8563 109.3613 113.3459 107.4953 108.1786 107.3836 113.0993 110.3765 110.2038 107.8257 107.448 107.6892 125.0877 118.0386 116.8737 122.4495 110.1276 127.4218 113.926 123.7596 122.312 113.4641 105.2107 111.1937 109.9555 109.5409 107.2177 120.8717 118.6495 120.475 119.1124 121.5067 119.3773 119.6086 120.2961 120.0953 120.5326 118.3898 121.0589 120.5791 119.8243 119.5778 119.0937 120.1149 120.7891 117.1709 122.1335 120.6605 119.4333 119.9062 120.6599 119.2058 121.0653 119.7277 120.5488 119.3438 120.1058 120.7386 119.0281 120.2329 119.4106 120.2688 120.3186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 -1 -2 181.6979 estimate D2E/DX2|estimate D2E/DX2 178.6694 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 -1.7301 177.9109 -75.0992 164.6634 48.9145 51.3879 -130.1687 -146.4056 35.736 -142.0552 5.3444 2.1018 149.5014 0.7463 146.2927 -141.9061 3.6403 -147.7397 93.9095 -25.8647 -77.5346 164.1146 44.3404 65.9717 -52.3791 -172.1533 39.5367 -81.3568 159.8222 -29.2961 -150.1896 90.9894 -174.7268 64.3797 -54.4414 135.4419 -7.9397 -6.8924 -150.274 122.891 -57.0313 -166.2448 13.8329 -24.1682 155.9095 132.2757 -48.1058 -157.4563 22.1622 -13.407 166.2115 -0.497 178.9015 179.4261 -1.1754 -15.3891 165.3143 102.1205 -77.1761 -140.297 40.4065 178.5077 -0.798 -2.2086 178.4857 179.1624 -0.8889 -0.137 179.8117 -178.7426 2.8559 0.578 -177.8234 1.9063 -179.6761 -178.0425 0.375 -179.5591 0.9856 -1.1242 179.4204 -1.2795 178.172 -179.701 -0.2494 -177.6927 2.042 0.199 179.9337 177.9481 -1.6562 0.1632 -179.4411 -0.5453 179.9006 179.722 0.168 -0.1854 -179.9456 179.4243 -0.3359 0.5235 -179.991 -179.9259 -0.4404 -0.1546 -179.6398 179.6027 0.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2897.9865926687 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= 1.24D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.97D-07 NBFU= 744 Berny optimization. local minimum Step number 29 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00184 0.00221 0.00445 0.00772 0.01114 0.01555 0.01891 0.01967 0.02044 0.02063 0.02177 0.02217 0.02230 0.02238 0.02243 0.02245 0.02247 0.02249 0.02254 0.02258 0.02263 0.02264 0.02272 0.02274 0.02395 0.02437 0.02475 0.02735 0.03093 0.03207 0.03813 0.03982 0.04538 0.04981 0.05556 0.05589 0.05882 0.05898 0.05950 0.06043 0.07221 0.07857 0.08892 0.09463 0.10095 0.10535 0.12371 0.12992 0.15349 0.15572 0.15805 0.15968 0.15986 0.15997 0.16001 0.16004 0.16009 0.16019 0.16024 0.16029 0.16040 0.16088 0.16148 0.16284 0.16333 0.18565 0.19230 0.20410 0.21821 0.21995 0.22042 0.22108 0.22820 0.23373 0.23513 0.23759 0.24153 0.24439 0.24755 0.24930 0.25313 0.25643 0.26278 0.28227 0.29188 0.30171 0.31390 0.31478 0.31711 0.32367 0.33710 0.34147 0.34601 0.34638 0.34658 0.34728 0.35017 0.35142 0.35361 0.35450 0.35501 0.35576 0.35603 0.35615 0.35653 0.35672 0.35689 0.35721 0.35753 0.35835 0.35929 0.36366 0.36460 0.39820 0.40670 0.43030 0.43408 0.43759 0.44556 0.47301 0.47463 0.47572 0.47691 0.47849 0.47981 0.48151 0.51063 0.51843 0.53565 0.56816 0.61727 1.01861 1.35242 1.91993 -2.80789995e-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 3.30597 3.31088 2.58430 2.72034 2.28690 2.61688 2.62609 2.17666 2.86305 2.89734 2.86375 2.86655 2.88813 2.78356 2.04782 2.78388 2.04570 2.06905 2.06810 2.05951 2.06226 2.06874 2.06765 2.51470 2.04877 2.88193 2.77532 2.06710 2.62708 2.63894 2.63335 2.04472 2.63146 2.04946 2.62723 2.63557 2.04835 2.04739 2.63117 2.63648 2.63511 2.04815 2.63293 2.04652 2.63628 2.04943 2.63608 2.04771 2.04700 2.03411 2.07654 2.04928 2.09313 2.09534 2.02214 1.98153 2.12798 1.99323 2.06997 1.99256 2.02335 2.11908 2.01081 2.08257 2.04196 1.98991 1.92646 1.90740 1.96540 1.88295 1.89151 1.88798 1.97049 1.91956 1.91681 1.88786 1.88278 1.88395 2.19122 2.05861 2.03323 2.13746 1.91688 2.22883 1.98434 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0.00177 0.00186 0.00191 0.00176 0.00181 0.00018 -0.00004 0.00013 -0.00009 -0.00021 -0.00010 -0.00016 -0.00005 0.00004 0.00001 0.00025 0.00023 0.00004 0.00006 -0.00007 -0.00005 -0.00018 -0.00013 -0.00013 -0.00008 0.00010 0.00005 0.00008 0.00003 0.00031 0.00030 0.00002 0.00001 -0.00022 -0.00034 0.00005 -0.00006 -0.00008 -0.00006 -0.00006 -0.00005 -0.00007 -0.00003 0.00005 0.00009 0.00006 0.00005 0.00004 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00003 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30597 3.31089 2.58431 2.72034 2.28690 2.61688 2.62610 2.17666 2.86305 2.89734 2.86375 2.86655 2.88813 2.78356 2.04782 2.78388 2.04570 2.06905 2.06810 2.05951 2.06226 2.06874 2.06765 2.51470 2.04877 2.88194 2.77532 2.06710 2.62708 2.63894 2.63335 2.04472 2.63146 2.04946 2.62723 2.63557 2.04835 2.04739 2.63117 2.63648 2.63511 2.04815 2.63293 2.04652 2.63628 2.04943 2.63608 2.04771 2.04700 2.03411 2.07654 2.04928 2.09315 2.09534 2.02214 1.98153 2.12798 1.99323 2.06997 1.99256 2.02335 2.11908 2.01081 2.08257 2.04197 1.98990 1.92646 1.90740 1.96540 1.88295 1.89151 1.88798 1.97049 1.91956 1.91681 1.88786 1.88278 1.88395 2.19122 2.05861 2.03323 2.13746 1.91688 2.22883 1.98434 2.16714 2.13166 1.96995 1.83817 1.91564 1.94244 1.91264 1.88199 2.09874 2.07983 2.10461 2.07769 2.11473 2.09047 2.08598 2.09616 2.10104 2.10907 2.05775 2.11550 2.10378 2.09190 2.08725 2.07794 2.08464 2.12053 2.03837 2.13120 2.11237 2.08174 2.08184 2.11961 2.07777 2.10085 2.10456 2.10202 2.08395 2.09719 2.10586 2.07997 2.09734 2.08658 2.09894 2.09767 3.17103 3.13108 -0.04031 3.10652 -1.37174 2.78888 0.76723 0.83944 -2.34635 -2.56881 0.62591 -2.48084 0.09632 0.04718 2.62435 0.02449 2.54729 -2.46218 0.06062 -2.64404 1.57104 -0.52759 -1.42773 2.78734 0.68872 1.07308 -0.99503 -3.09366 0.66657 -1.44378 2.76848 -0.53744 -2.64778 1.56448 -3.06639 1.10646 -0.96447 2.37770 -0.13720 -0.10474 -2.61964 2.24225 -0.88153 -2.79706 0.36235 -0.32590 2.83351 2.25261 -0.88340 -2.80952 0.33766 -0.27696 2.87021 0.00523 -3.12513 3.12924 -0.00113 -0.27293 2.86927 1.78960 -1.35139 -2.41357 0.72863 3.11035 -0.00513 -0.03186 3.13584 3.13901 -0.00598 -0.00197 3.13623 3.13876 0.04283 -0.02857 -3.12450 0.02591 -3.13980 -3.11227 0.00520 -3.11663 0.03843 -0.01940 3.13566 -0.01535 3.11248 -3.13289 -0.00506 -3.08777 0.05204 0.00130 3.14111 3.09123 -0.05214 0.00499 -3.13838 -0.00584 -3.14149 3.13757 0.00192 -0.00683 3.14098 3.13654 0.00117 0.00403 -3.13662 3.13963 -0.00101 0.00239 -3.14015 3.13770 -0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000469 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.671044e-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 1.7494 1.752 1.3676 1.4395 1.2102 1.3848 1.3897 1.1518 1.5151 1.5332 1.5154 1.5169 1.5283 1.473 1.0837 1.4732 1.0825 1.0949 1.0944 1.0898 1.0913 1.0947 1.0942 1.3307 1.0842 1.5251 1.4686 1.0939 1.3902 1.3965 1.3935 1.082 1.3925 1.0845 1.3903 1.3947 1.0839 1.0834 1.3924 1.3952 1.3944 1.0838 1.3933 1.083 1.3951 1.0845 1.395 1.0836 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.546 118.9772 117.4152 119.9278 120.0544 115.8603 113.5331 121.9243 114.2035 118.6004 114.1653 115.9297 121.4141 115.2111 119.3225 116.996 114.0132 110.3779 109.2858 112.609 107.8849 108.3754 108.1732 112.9008 109.9829 109.8253 108.1664 107.8752 107.9423 125.5479 117.9494 116.4954 122.4675 109.8292 127.7025 113.6942 124.1678 122.1352 112.8699 105.3195 109.7581 111.2936 109.5863 107.83 120.2491 119.1657 120.5853 119.0432 121.1649 119.7751 119.5178 120.101 120.3809 120.8406 117.9003 121.2095 120.5377 119.8572 119.5908 119.057 119.4412 121.4972 116.7895 122.1095 121.0296 119.2749 119.2803 121.4447 119.0476 120.3702 120.5821 120.4371 119.4018 120.1602 120.6572 119.173 120.1688 119.552 120.2602 120.1878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 -1 181.6868 -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 -2.3089 177.9908 -78.5942 159.7916 43.9598 48.1005 -134.4316 -147.188 35.8564 -142.1415 5.5188 2.7031 150.3634 1.4031 145.9491 -141.0733 3.4727 -151.4921 90.014 -30.2286 -81.8027 159.7034 39.4608 61.4838 -57.0102 -177.2528 38.1926 -82.7211 158.6235 -30.7914 -151.7051 89.6394 -175.6903 63.396 -55.2595 136.2322 -7.8607 -6.0013 -150.0942 128.4688 -50.5101 -160.2624 20.7587 -18.6752 162.3459 129.0672 -50.6133 -160.9713 19.3483 -15.8668 164.4528 0.2996 -179.0566 179.2917 -0.0645 -15.6376 164.397 102.5364 -77.429 -138.2877 41.747 178.2094 -0.2942 -1.8257 179.6707 179.8525 -0.3423 -0.1127 179.6925 179.8378 2.4542 -1.6373 -179.0209 1.4846 -179.8971 -178.3201 0.2983 -178.5697 2.2021 -1.1116 179.6602 -0.8797 178.3321 -179.5017 -0.2899 -176.9165 2.9816 0.0743 179.9724 177.1142 -2.9874 0.2857 -179.8158 -0.3345 -179.9941 179.7696 0.1101 -0.3914 179.9649 179.7104 0.0667 0.2307 -179.715 179.8877 -0.058 0.1369 -179.9174 179.777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0582346333 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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5.261670 8.811300 3.778184 2.399171 4.379721 2.777295 1.385174 2.390706 0.000000 8.450945 9.200142 5.042805 5.111320 2.363547 5.723328 7.785295 7.004690 6.442042 8.194219 9.003898 7.594976 5.357037 8.195089 4.294469 2.778718 4.985855 2.415824 2.408670 1.385238 1.388062 0.000000 5.889199 6.090841 5.058178 4.962376 1.370038 7.082689 6.452855 5.208111 5.215992 7.290611 7.484987 5.185215 4.892026 5.452941 5.277419 4.231713 6.213501 2.919122 4.943217 2.352445 4.632347 3.465181 0.000000 5.919754 5.505981 5.821234 5.938382 2.353698 7.835585 6.854164 5.543316 5.677610 7.886206 7.675770 5.144126 5.675476 5.262683 6.248498 5.347309 7.054498 3.976080 6.175267 3.534671 5.894324 4.683085 1.387905 0.000000 4.922930 5.732949 4.897759 4.205621 2.416310 7.355816 5.792602 4.494742 4.747006 6.442690 6.977030 4.658255 4.390786 4.823364 5.172723 4.252416 6.352173 3.178197 4.937341 2.857755 4.752967 3.802449 1.390854 2.414444 0.000000 4.979239 4.376401 6.371841 6.239251 3.627227 8.756106 6.645374 5.227242 5.704810 7.713995 7.374888 4.555128 5.984249 4.365056 7.012468 6.283726 7.920577 4.968838 7.198543 4.700662 7.014425 5.859273 2.397004 1.387876 2.779217 0.000000 3.744987 4.651815 5.539730 4.627194 3.666048 8.326410 5.544371 4.099211 4.778124 6.235011 6.641908 3.994415 4.784914 3.821392 6.074320 5.384523 7.300281 4.356215 6.173546 4.216034 6.091673 5.186075 2.396166 2.775543 1.387181 2.397503 0.000000 3.776427 3.842181 6.247301 5.660177 4.144269 8.982632 6.001712 4.511027 5.276230 6.916333 6.851397 3.932864 5.583467 3.531820 6.939254 6.305052 8.034368 5.131580 7.204292 4.981264 7.105929 6.075688 2.775577 2.410826 2.412635 1.388261 1.388419 0.000000 2.782074 4.440164 3.987839 2.676037 5.888306 7.283740 2.187150 1.084721 2.204447 2.682534 3.491215 2.173296 2.714348 2.739626 4.975670 5.238528 6.229636 4.897498 6.292564 5.691240 6.946575 6.683010 5.002778 5.509448 4.045477 5.188480 3.601955 4.269835 0.000000 5.175815 5.158443 2.411918 3.277443 5.773365 5.235083 2.203539 2.218450 1.084367 3.505895 2.653348 2.710920 2.157981 4.027391 3.819070 4.543810 4.463288 4.261781 5.901209 5.464763 6.817307 6.641263 5.285699 5.557107 5.088859 5.634730 5.168373 5.445479 3.096276 0.000000 5.901667 7.226653 4.088160 3.409702 8.371295 6.586569 2.153713 3.441777 3.050963 1.091852 2.831798 4.714514 3.271236 5.672359 4.952544 6.070035 5.771252 6.482751 6.999345 7.689772 8.145833 8.456295 7.907621 8.557980 7.146014 8.510174 7.092279 7.806659 3.642267 3.786208 0.000000 4.712827 6.301211 5.223228 4.130258 8.771407 8.092040 2.134699 3.102263 3.513427 1.091584 2.704487 4.143596 4.121615 4.765953 6.212965 7.090145 7.199917 7.243012 8.057797 8.305747 9.044295 9.158248 8.054217 8.571064 7.136885 8.247095 6.749141 7.350775 3.163512 4.318394 1.760767 0.000000 4.679416 6.527288 4.091718 2.533867 7.445054 7.028702 2.181161 2.711363 2.864254 1.087829 3.476386 4.110031 2.880926 4.833539 4.857419 5.591559 6.024776 5.840761 6.446065 6.849455 7.396286 7.577302 6.859512 7.596519 5.888554 7.476606 5.740325 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0.1989862 0.1161702 0.0840076 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= 762 755 762 762 762 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= 1.06D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 8.15D-07 NBFU= 745 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= 755 754 754 755 755 MxSgAt= 47 MxSgA2= 47. 1 8.72051849e-01 5.77330419e-01 6.68239774e-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 -0.001807980 0.000725023 0.014487986 -0.010448745 0.006529996 -0.008391349 -0.003365571 -0.003068964 -0.012856955 0.002832544 0.000956752 0.014613896 0.003947779 0.010907740 -0.006172554 0.004152066 -0.001486847 -0.005943826 -0.001840373 -0.006637344 0.001369985 -0.004834668 0.006159501 0.003972741 0.006058770 0.002822458 -0.006112774 0.001052440 -0.001783100 0.003948903 -0.001837710 -0.002120845 -0.003726815 0.003379715 -0.001136107 -0.003168598 -0.011210841 -0.001905612 -0.002413923 0.006167457 -0.002506760 -0.002614368 0.011274068 -0.000094666 0.001112277 0.000424243 0.000203210 0.001072974 -0.000991646 -0.001215228 0.002852306 -0.003620332 -0.001054068 -0.003346651 0.003457690 -0.002994745 0.001765905 0.005695181 -0.005397631 0.002786010 0.004224836 0.001183472 0.002545663 0.001899701 0.004694389 0.000899493 -0.007867881 -0.001522879 0.000700346 0.000301782 0.003002717 -0.004091051 0.002664973 -0.001635253 0.004399924 -0.003480379 0.001695188 -0.002905715 -0.001728302 -0.002402431 0.004035663 -0.004773748 -0.000167365 0.001479788 0.000731619 -0.000314467 -0.000627636 0.001451543 0.000220120 0.000962695 0.001372822 -0.001389424 -0.001038459 -0.001989175 -0.000752399 0.000336227 0.001538651 0.001916264 -0.000004258 -0.000217906 0.001109404 -0.000677190 -0.001723162 -0.000385312 0.001320482 0.001344685 -0.001675264 -0.000166963 -0.000146945 -0.000189865 -0.000463867 -0.002353642 0.000312601 -0.000046669 0.000082738 -0.000346064 0.001104670 0.000370120 -0.001052998 0.000038711 0.001050432 0.000342667 0.000653987 -0.001300439 0.000911490 -0.000277534 0.001595363 -0.000133616 -0.000210245 0.001217261 0.000106688 -0.001199551 -0.001033504 0.000503075 -0.000939909 -0.000610074 -0.000580728 0.000803670 -0.001105454 -0.000352775 0.000132558 0.014613896 0.003849733 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.97123744514 -2050.97134429246 -0.000106847316 -2050.97134410089 0.000000191564 -2050.97134535966 -0.000001258762 -2050.97134541050 -0.000000050846 -2050.97134542678 -0.000000016276 -2050.97134542782 -0.000000001040 -2050.97134542790 -0.000000000079 -2050.97134542770 0.000000000202 -2050.97134542789 -0.000000000192 -2050.97134542768 0.000000000206 -2050.97134543 11 2.043981504709e+03 -1.055871062910e+04 3.593548935449e+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) PT412780.300S Tue Oct 8 01:56:56 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl 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 0.081547 0.294195 0.195376 -0.229016 -0.004027 -0.346369 0.507451 0.683472 -0.078865 -0.583261 -0.523407 -1.329669 -1.017939 0.053997 0.780323 0.971971 -0.420427 0.423014 -0.260196 -1.093551 -0.254026 -0.241400 -0.640084 -0.216447 0.225277 -0.370173 0.147332 -0.050465 0.186969 0.199048 0.162771 0.161528 0.165316 0.150736 0.162326 0.164977 0.197611 0.258329 0.181395 0.156967 0.167523 0.162884 0.158427 0.181770 0.161454 0.164489 0.150844 -0.00000 -101.57463 -101.57278 -19.19389 -19.17138 -19.13364 -14.33594 -10.32543 -10.29292 -10.28941 -10.24744 -10.24256 -10.23528 -10.21169 -10.20859 -10.20346 -10.20309 -10.20166 -10.18735 -10.18715 -10.18453 -10.18311 -10.17973 -10.17919 -10.17800 -10.17706 -10.17281 -10.16364 -10.16076 -9.48919 -9.48725 -7.25396 -7.25212 -7.24390 -7.24359 -7.24185 -7.24168 -1.13344 -1.08869 -1.04836 -0.93616 -0.92540 -0.89729 -0.88103 -0.86115 -0.84502 -0.81781 -0.77573 -0.77191 -0.75843 -0.75496 -0.74067 -0.73018 -0.69588 -0.67556 -0.64619 -0.62921 -0.61640 -0.60018 -0.59523 -0.57538 -0.56411 -0.55962 -0.53897 -0.52434 -0.51924 -0.50213 -0.49608 -0.49258 -0.48828 -0.48473 -0.47862 -0.46852 -0.45886 -0.44843 -0.44454 -0.44147 -0.43179 -0.42969 -0.41932 -0.41656 -0.41037 -0.40716 -0.40391 -0.39928 -0.39508 -0.38667 -0.38523 -0.38163 -0.37550 -0.37344 -0.36690 -0.36545 -0.35979 -0.35696 -0.35108 -0.34858 -0.33920 -0.33556 -0.33217 -0.32783 -0.32333 -0.30806 -0.29407 -0.27291 -0.26424 -0.26242 -0.24909 -0.23336 -0.03950 -0.03388 -0.02865 -0.02069 -0.01898 -0.01363 -0.00942 -0.00330 0.00074 0.01034 0.01324 0.01525 0.01824 0.01922 0.02583 0.02722 0.03430 0.03711 0.04166 0.04254 0.04514 0.04982 0.05198 0.05384 0.06021 0.06467 0.06516 0.06971 0.07034 0.07372 0.07858 0.08161 0.08443 0.08751 0.09182 0.09500 0.09729 0.09943 0.10197 0.10285 0.10468 0.10982 0.11327 0.11451 0.11723 0.12177 0.12288 0.12662 0.12679 0.13056 0.13219 0.13287 0.13747 0.13857 0.14221 0.14424 0.14866 0.14918 0.15071 0.15409 0.15581 0.15874 0.15943 0.16014 0.16581 0.16780 0.17089 0.17115 0.17459 0.17662 0.18117 0.18562 0.18988 0.19125 0.19213 0.19496 0.19667 0.19870 0.20154 0.20238 0.20405 0.20787 0.20912 0.21296 0.21475 0.21647 0.22134 0.22367 0.22478 0.22490 0.22666 0.22950 0.23158 0.23425 0.23591 0.23948 0.24141 0.24219 0.24519 0.24625 0.24862 0.24873 0.25346 0.25437 0.25581 0.26077 0.26285 0.26381 0.26551 0.26658 0.26929 0.27182 0.27228 0.27624 0.27636 0.27985 0.28128 0.28302 0.28726 0.28971 0.29122 0.29560 0.29655 0.30263 0.30475 0.30613 0.30727 0.31132 0.31474 0.31748 0.32189 0.32677 0.32764 0.32976 0.33347 0.33541 0.33859 0.34636 0.35030 0.35517 0.35757 0.36029 0.36139 0.36503 0.36616 0.36901 0.37693 0.38003 0.38395 0.38503 0.39103 0.39427 0.39958 0.40069 0.40356 0.41489 0.41776 0.42221 0.43462 0.44004 0.44742 0.45571 0.46007 0.46498 0.46966 0.47324 0.47518 0.48408 0.49117 0.49347 0.49862 0.50646 0.51424 0.52261 0.52845 0.52972 0.53572 0.53685 0.54312 0.55238 0.55601 0.56118 0.56642 0.56808 0.57327 0.57753 0.57972 0.58505 0.58941 0.59669 0.59778 0.60047 0.60817 0.61574 0.61853 0.62618 0.63033 0.63081 0.63508 0.63833 0.64556 0.65370 0.65561 0.65684 0.66214 0.66455 0.66908 0.67447 0.67827 0.68169 0.68460 0.68777 0.69260 0.69598 0.70123 0.70194 0.70504 0.70953 0.71220 0.71856 0.72319 0.72516 0.72903 0.73062 0.73767 0.74455 0.74479 0.74717 0.75402 0.75669 0.75816 0.76783 0.77073 0.77760 0.77841 0.78198 0.79031 0.79498 0.80213 0.80323 0.80625 0.80653 0.81779 0.81935 0.82255 0.82415 0.82911 0.84366 0.84619 0.84988 0.85338 0.85729 0.86378 0.86823 0.87862 0.88081 0.88393 0.89248 0.89959 0.90195 0.90780 0.91263 0.91744 0.92622 0.93092 0.93745 0.94216 0.94494 0.94987 0.95396 0.95630 0.96286 0.96717 0.97393 0.98010 0.98389 0.99264 0.99461 0.99627 1.00833 1.01365 1.01561 1.02763 1.03490 1.03627 1.04224 1.05062 1.06072 1.06735 1.07190 1.08175 1.08763 1.08985 1.09338 1.09536 1.10998 1.11825 1.12929 1.13561 1.14757 1.15039 1.15857 1.16333 1.16527 1.18393 1.19618 1.20275 1.20343 1.21836 1.23350 1.23939 1.24936 1.26884 1.28021 1.29808 1.29948 1.31337 1.31441 1.32313 1.33327 1.34235 1.34996 1.35901 1.36534 1.37154 1.39682 1.40698 1.41952 1.42574 1.43253 1.45664 1.45817 1.46467 1.47321 1.47930 1.49016 1.49432 1.49761 1.50560 1.51874 1.52100 1.53088 1.53136 1.53721 1.54403 1.55573 1.56224 1.56770 1.57206 1.57575 1.58111 1.58706 1.59905 1.59989 1.60648 1.61538 1.61751 1.62854 1.63753 1.64607 1.65910 1.66100 1.66937 1.66996 1.67406 1.67697 1.68564 1.69262 1.70190 1.71241 1.72009 1.72569 1.72805 1.73861 1.74631 1.75356 1.75980 1.76345 1.76505 1.77224 1.77637 1.78994 1.79438 1.80784 1.81189 1.81838 1.83229 1.84911 1.85195 1.85619 1.86890 1.87273 1.88685 1.89570 1.90360 1.90911 1.91240 1.92432 1.92947 1.93265 1.94139 1.94752 1.95247 1.95872 1.97396 1.97869 1.98327 1.98736 1.99500 2.00076 2.00941 2.01176 2.02081 2.02671 2.03039 2.03201 2.04525 2.05506 2.06341 2.07713 2.08250 2.09058 2.09329 2.09906 2.10830 2.11773 2.11941 2.12374 2.14126 2.15554 2.17486 2.19119 2.20113 2.20526 2.23439 2.23823 2.25065 2.26679 2.28105 2.28129 2.30187 2.31643 2.32896 2.33607 2.34148 2.34894 2.35937 2.36494 2.38912 2.40061 2.40868 2.41781 2.42336 2.44597 2.44945 2.45747 2.47712 2.48817 2.49228 2.50065 2.51066 2.51805 2.52713 2.53178 2.55174 2.56440 2.57655 2.59319 2.61638 2.61929 2.62834 2.63407 2.63963 2.65233 2.65770 2.66462 2.67352 2.67369 2.68605 2.70598 2.71941 2.72144 2.72733 2.73206 2.74047 2.74102 2.74976 2.75748 2.76393 2.76651 2.77319 2.78041 2.78644 2.79026 2.80153 2.80442 2.80680 2.82135 2.83315 2.83762 2.84675 2.85291 2.85543 2.86485 2.86961 2.88298 2.89435 2.89704 2.90272 2.91570 2.92032 2.93181 2.94431 2.94764 2.95100 2.97436 2.98079 2.99889 3.00047 3.00505 3.03190 3.04568 3.05688 3.06891 3.07182 3.09264 3.09855 3.11210 3.11531 3.11995 3.13505 3.15917 3.16555 3.17273 3.18991 3.19798 3.20450 3.21128 3.21714 3.23539 3.25720 3.28371 3.29978 3.34304 3.35600 3.37080 3.37837 3.38096 3.39871 3.42185 3.45937 3.47799 3.52893 3.55006 3.56259 3.58161 3.61475 3.62352 3.64588 3.65022 3.66856 3.69944 3.70531 3.72889 3.78833 3.80423 3.82905 3.83886 3.85739 3.88547 3.95718 3.97174 4.00092 4.01347 4.02453 4.04015 4.06789 4.10662 4.13881 4.16029 4.16654 4.17974 4.18403 4.22995 4.24668 4.31170 4.32131 4.53289 4.55606 4.61994 4.84570 4.85148 5.10757 5.14086 5.16291 5.29632 5.42166 5.44305 5.66341 5.87624 5.89602 9.77696 9.81022 23.53626 23.59271 23.62341 23.76168 23.79747 23.86449 23.88024 23.94624 23.96261 23.96465 23.96929 23.98161 23.99281 24.00849 24.07153 24.07708 24.09090 24.10245 24.18233 24.19201 24.19768 24.35205 25.93755 25.96353 26.00928 26.11434 26.62881 26.69531 35.87898 49.92824 49.98497 50.02123 215.77302 215.80903 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 0.135231 0.287500 0.184229 -0.223789 -0.013338 -0.338459 0.398905 0.247181 0.147015 -0.577555 -0.509309 -0.930674 -1.112539 -0.036326 0.895095 1.008823 -0.455524 0.369476 -0.307678 -1.164967 -0.267921 -0.148519 -0.663221 -0.169824 0.371557 -0.426514 0.343399 -0.349314 0.187775 0.197290 0.161809 0.164837 0.160668 0.152516 0.164968 0.168087 0.196412 0.254931 0.183371 0.159287 0.169838 0.164602 0.160222 0.177801 0.163562 0.162741 0.156340 -0.00000 9.57161829e-01 5.95751434e-01 4.73757221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4329 1.5142 1.2042 3.1083 -193.4770 -178.2977 -182.2271 16.6913 -25.8904 7.3316 -8.8097 6.3696 2.4401 16.6913 -25.8904 7.3316 27.5243 41.2619 11.1408 70.7325 -59.5124 117.4633 51.2034 -35.8025 11.2108 -34.4749 -10548.8335 -5882.1497 -1346.4007 431.7006 -705.7255 165.2914 179.1318 -81.6129 75.5047 -2757.7607 -1996.9195 -1210.6722 204.5893 -217.2321 121.1065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2050.9713454 3.496E-9 1.676E-6 -4.3380756,7.3923023,-3.0542267,10.0345386,20.6608518,-4.4245739 C01 [X(C22H19Cl2N1O3)] -0.8292941 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Gaussian 16 GINC-BELVIS16 APULGAR Optimization Cypermethrin-beta CONF4 octanol 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 CONF4 octanol 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 1.7494 1.752 1.3676 1.4395 1.2102 1.3848 1.3897 1.1518 1.5151 1.5332 1.5154 1.5169 1.5283 1.473 1.0837 1.4732 1.0825 1.0949 1.0944 1.0898 1.0913 1.0947 1.0942 1.3307 1.0842 1.5251 1.4686 1.0939 1.3902 1.3965 1.3935 1.082 1.3925 1.0845 1.3903 1.3947 1.0839 1.0834 1.3924 1.3952 1.3944 1.0838 1.3933 1.083 1.3951 1.0845 1.395 1.0836 1.0832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.546 118.9772 117.4152 119.9278 120.0544 115.8603 113.5331 121.9243 114.2035 118.6004 114.1653 115.9297 121.4141 115.2111 119.3225 116.996 114.0132 110.3779 109.2858 112.609 107.8849 108.3754 108.1732 112.9008 109.9829 109.8253 108.1664 107.8752 107.9423 125.5479 117.9494 116.4954 122.4675 109.8292 127.7025 113.6942 124.1678 122.1352 112.8699 105.3195 109.7581 111.2936 109.5863 107.83 120.2491 119.1657 120.5853 119.0432 121.1649 119.7751 119.5178 120.101 120.3809 120.8406 117.9003 121.2095 120.5377 119.8572 119.5908 119.057 119.4412 121.4972 116.7895 122.1095 121.0296 119.2749 119.2803 121.4447 119.0476 120.3702 120.5821 120.4371 119.4018 120.1602 120.6572 119.173 120.1688 119.552 120.2602 120.1878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 36 -1 -2 181.6868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.398 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 -2.3089 177.9908 -78.5942 159.7916 43.9598 48.1005 -134.4316 -147.188 35.8564 -142.1415 5.5188 2.7031 150.3634 1.4031 145.9491 -141.0733 3.4727 -151.4921 90.014 -30.2286 -81.8027 159.7034 39.4608 61.4838 -57.0102 -177.2528 38.1926 -82.7211 158.6235 -30.7914 -151.7051 89.6394 -175.6903 63.396 -55.2595 136.2322 -7.8607 -6.0013 -150.0942 128.4688 -50.5101 -160.2624 20.7587 -18.6752 162.3459 129.0672 -50.6133 -160.9713 19.3483 -15.8668 164.4528 0.2996 -179.0566 179.2917 -0.0645 -15.6376 164.397 102.5364 -77.429 -138.2877 41.747 178.2094 -0.2942 -1.8257 179.6707 179.8525 -0.3423 -0.1127 179.6925 179.8378 2.4542 -1.6373 -179.0209 1.4846 -179.8971 -178.3201 0.2983 -178.5697 2.2021 -1.1116 179.6602 -0.8797 178.3321 -179.5017 -0.2899 -176.9165 2.9816 0.0743 179.9724 177.1142 -2.9874 0.2857 -179.8158 -0.3345 -179.9941 179.7696 0.1101 -0.3914 179.9649 179.7104 0.0667 0.2307 -179.715 179.8877 -0.058 0.1369 -179.9174 179.777 -0.2773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00168 0.00187 0.00244 0.00329 0.00522 0.01390 0.01611 0.01703 0.01746 0.01767 0.01787 0.01830 0.01884 0.01916 0.01997 0.02063 0.02095 0.02156 0.02274 0.02324 0.02355 0.02462 0.02578 0.02661 0.02728 0.02760 0.02873 0.02948 0.03005 0.03137 0.03363 0.03469 0.04076 0.04416 0.04445 0.04571 0.04671 0.04980 0.05661 0.05780 0.06389 0.06451 0.06924 0.07747 0.08478 0.09413 0.10121 0.10671 0.10750 0.10997 0.11137 0.11439 0.11645 0.11785 0.11964 0.12119 0.12178 0.12293 0.12387 0.12525 0.12567 0.13056 0.13857 0.14268 0.14845 0.15677 0.15757 0.16789 0.17287 0.17992 0.18100 0.18258 0.18365 0.18776 0.19012 0.19284 0.19455 0.20349 0.20539 0.21259 0.21904 0.22509 0.22873 0.24342 0.24936 0.25787 0.26840 0.28501 0.29101 0.29651 0.29856 0.30145 0.31373 0.31928 0.32319 0.32588 0.32911 0.32999 0.33034 0.33471 0.33704 0.34225 0.34562 0.34714 0.35480 0.35505 0.35577 0.35634 0.35733 0.35759 0.35894 0.35925 0.35979 0.36026 0.36037 0.36163 0.36563 0.37998 0.39241 0.40185 0.41206 0.43198 0.43626 0.46102 0.46430 0.46610 0.46935 0.49258 0.50852 0.52401 0.62034 0.82939 1.25334 1.69119 Angle between quadratic step and forces= 78.85 degrees. 1 2 0.00007330 0.00000000 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 3.30597 3.31088 2.58430 2.72034 2.28690 2.61688 2.62609 2.17666 2.86305 2.89734 2.86375 2.86655 2.88813 2.78356 2.04782 2.78388 2.04570 2.06905 2.06810 2.05951 2.06226 2.06874 2.06765 2.51470 2.04877 2.88193 2.77532 2.06710 2.62708 2.63894 2.63335 2.04472 2.63146 2.04946 2.62723 2.63557 2.04835 2.04739 2.63117 2.63648 2.63511 2.04815 2.63293 2.04652 2.63628 2.04943 2.63608 2.04771 2.04700 2.03411 2.07654 2.04928 2.09313 2.09534 2.02214 1.98153 2.12798 1.99323 2.06997 1.99256 2.02335 2.11908 2.01081 2.08257 2.04196 1.98991 1.92646 1.90740 1.96540 1.88295 1.89151 1.88798 1.97049 1.91956 1.91681 1.88786 1.88278 1.88395 2.19122 2.05861 2.03323 2.13746 1.91688 2.22883 1.98434 2.16714 2.13166 1.96995 1.83817 1.91564 1.94244 1.91264 1.88199 2.09874 2.07983 2.10461 2.07769 2.11473 2.09047 2.08598 2.09616 2.10104 2.10907 2.05775 2.11550 2.10378 2.09190 2.08725 2.07794 2.08464 2.12053 2.03836 2.13121 2.11237 2.08174 2.08183 2.11961 2.07777 2.10086 2.10455 2.10202 2.08395 2.09719 2.10587 2.07996 2.09734 2.08658 2.09894 2.09767 3.17103 3.13109 -0.04030 3.10653 -1.37173 2.78889 0.76724 0.83951 -2.34627 -2.56891 0.62581 -2.48084 0.09632 0.04718 2.62434 0.02449 2.54729 -2.46219 0.06061 -2.64404 1.57104 -0.52759 -1.42773 2.78735 0.68872 1.07309 -0.99502 -3.09364 0.66659 -1.44375 2.76850 -0.53741 -2.64775 1.56450 -3.06637 1.10647 -0.96446 2.37770 -0.13720 -0.10474 -2.61964 2.24220 -0.88157 -2.79711 0.36231 -0.32594 2.83347 2.25265 -0.88337 -2.80948 0.33769 -0.27693 2.87024 0.00523 -3.12513 3.12923 -0.00113 -0.27293 2.86927 1.78960 -1.35139 -2.41358 0.72862 3.11034 -0.00514 -0.03186 3.13584 3.13902 -0.00597 -0.00197 3.13623 3.13876 0.04283 -0.02858 -3.12450 0.02591 -3.13980 -3.11227 0.00521 -3.11663 0.03843 -0.01940 3.13566 -0.01535 3.11248 -3.13290 -0.00506 -3.08777 0.05204 0.00130 3.14111 3.09123 -0.05214 0.00499 -3.13838 -0.00584 -3.14149 3.13757 0.00192 -0.00683 3.14098 3.13654 0.00116 0.00403 -3.13662 3.13963 -0.00101 0.00239 -3.14015 3.13770 -0.00484 -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 -0.00000 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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2.08395 2.09719 2.10586 2.07997 2.09734 2.08658 2.09894 2.09767 3.17103 3.13109 -0.04032 3.10650 -1.37173 2.78890 0.76725 0.83949 -2.34629 -2.56884 0.62589 -2.48085 0.09632 0.04717 2.62434 0.02449 2.54730 -2.46218 0.06063 -2.64405 1.57102 -0.52761 -1.42774 2.78733 0.68870 1.07307 -0.99504 -3.09367 0.66659 -1.44376 2.76850 -0.53742 -2.64777 1.56449 -3.06638 1.10647 -0.96446 2.37769 -0.13719 -0.10475 -2.61963 2.24223 -0.88153 -2.79708 0.36233 -0.32592 2.83350 2.25264 -0.88338 -2.80949 0.33769 -0.27695 2.87023 0.00523 -3.12513 3.12923 -0.00113 -0.27295 2.86925 1.78957 -1.35141 -2.41360 0.72860 3.11035 -0.00512 -0.03186 3.13585 3.13901 -0.00598 -0.00197 3.13622 3.13876 0.04283 -0.02858 -3.12451 0.02591 -3.13980 -3.11228 0.00520 -3.11663 0.03843 -0.01940 3.13566 -0.01535 3.11248 -3.13289 -0.00506 -3.08777 0.05204 0.00130 3.14111 3.09122 -0.05215 0.00499 -3.13838 -0.00584 -3.14149 3.13757 0.00192 -0.00683 3.14098 3.13654 0.00117 0.00403 -3.13662 3.13963 -0.00101 0.00239 -3.14015 3.13770 -0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000338 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.117636e-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 1.7494 1.752 1.3676 1.4395 1.2102 1.3848 1.3897 1.1518 1.5151 1.5332 1.5154 1.5169 1.5283 1.473 1.0837 1.4732 1.0825 1.0949 1.0944 1.0898 1.0913 1.0947 1.0942 1.3307 1.0842 1.5251 1.4686 1.0939 1.3902 1.3965 1.3935 1.082 1.3925 1.0845 1.3903 1.3947 1.0839 1.0834 1.3924 1.3952 1.3944 1.0838 1.3933 1.083 1.3951 1.0845 1.395 1.0836 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.546 118.9772 117.4152 119.9278 120.0544 115.8603 113.5331 121.9243 114.2035 118.6004 114.1653 115.9297 121.4141 115.2111 119.3225 116.996 114.0132 110.3779 109.2858 112.609 107.8849 108.3754 108.1732 112.9008 109.9829 109.8253 108.1664 107.8752 107.9423 125.5479 117.9494 116.4954 122.4675 109.8292 127.7025 113.6942 124.1678 122.1352 112.8699 105.3195 109.7581 111.2936 109.5863 107.83 120.2491 119.1657 120.5853 119.0432 121.1649 119.7751 119.5178 120.101 120.3809 120.8406 117.9003 121.2095 120.5377 119.8572 119.5908 119.057 119.4412 121.4972 116.7895 122.1095 121.0296 119.2749 119.2803 121.4447 119.0476 120.3702 120.5821 120.4371 119.4018 120.1602 120.6572 119.173 120.1688 119.552 120.2602 120.1878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 -1 181.6868 -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 -2.3089 177.9908 -78.5942 159.7916 43.9598 48.1005 -134.4316 -147.188 35.8564 -142.1415 5.5188 2.7031 150.3634 1.4031 145.9491 -141.0733 3.4727 -151.4921 90.014 -30.2286 -81.8027 159.7034 39.4608 61.4838 -57.0102 -177.2528 38.1926 -82.7211 158.6235 -30.7914 -151.7051 89.6394 -175.6903 63.396 -55.2595 136.2322 -7.8607 -6.0013 -150.0942 128.4688 -50.5101 -160.2624 20.7587 -18.6752 162.3459 129.0672 -50.6133 -160.9713 19.3483 -15.8668 164.4528 0.2996 -179.0566 179.2917 -0.0645 -15.6376 164.397 102.5364 -77.429 -138.2877 41.747 178.2094 -0.2942 -1.8257 179.6707 179.8525 -0.3423 -0.1127 179.6925 179.8378 2.4542 -1.6373 -179.0209 1.4846 -179.8971 -178.3201 0.2983 -178.5697 2.2021 -1.1116 179.6602 -0.8797 178.3321 -179.5017 -0.2899 -176.9165 2.9816 0.0743 179.9724 177.1142 -2.9874 0.2857 -179.8158 -0.3345 -179.9941 179.7696 0.1101 -0.3914 179.9649 179.7104 0.0667 0.2307 -179.715 179.8877 -0.058 0.1369 -179.9174 179.777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2870.2656550848 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 -0.0575270802 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.931498 0.000000 6.610978 7.246825 0.000000 5.333437 6.848727 2.260880 0.000000 7.259409 7.516205 5.037476 5.398421 0.000000 9.925363 10.332436 3.320981 5.167947 6.497070 0.000000 4.405092 5.209159 3.602174 3.180164 7.251310 6.607540 0.000000 3.179394 4.113587 3.726095 3.009412 6.234313 7.003594 1.515061 0.000000 4.660197 5.253336 2.325342 2.411494 5.815530 5.520250 1.533208 1.528332 0.000000 4.957195 6.359555 4.125445 3.141587 8.061469 6.909040 1.515432 2.589640 2.640938 0.000000 5.144433 5.262546 4.522981 4.608392 8.249449 7.181325 1.516913 2.624811 2.584692 2.536389 0.000000 2.728794 2.705700 4.725845 4.335629 6.373190 7.916434 2.612535 1.472995 2.580858 3.870251 3.052058 0.000000 5.405568 6.406697 1.367554 1.210173 5.252131 4.618474 2.622112 2.590604 1.473166 3.060659 3.858963 3.801681 0.000000 1.749446 1.752045 5.894945 5.212636 6.793416 9.128457 3.721188 2.493940 3.818096 4.754786 4.139739 1.330724 4.888820 0.000000 7.614448 8.475332 1.439542 2.674296 4.944804 2.620168 4.865319 4.944735 3.667316 5.101980 5.878426 6.007074 2.387914 7.088337 0.000000 7.642618 8.522203 2.470728 3.166690 3.674235 3.468383 5.735218 5.421110 4.384188 6.076748 6.855996 6.316704 3.127129 7.223826 1.525054 0.000000 8.879586 9.459364 2.312208 4.048028 5.721957 1.151841 5.746480 6.033471 4.601649 6.030369 6.494943 7.008033 3.564103 8.179579 1.468637 2.471721 0.000000 7.025933 7.615969 2.808735 3.518444 2.416212 4.329434 5.695667 5.081289 4.221025 6.322246 6.756525 5.691566 3.292467 6.494332 2.528731 1.390191 3.411523 0.000000 8.604084 9.708038 3.742653 4.037737 4.161936 3.994490 6.914173 6.599856 5.652567 7.058328 8.110366 7.552802 4.296368 8.375895 2.520249 1.396466 3.183527 2.420403 0.000000 7.454589 8.050634 4.191050 4.561462 1.384795 5.436544 6.839200 6.020497 5.390911 7.463565 7.938719 6.471736 4.524768 7.065290 3.803306 2.399050 4.612930 1.393510 2.777560 0.000000 8.973514 10.055104 4.867455 4.993811 3.652652 5.160019 7.891593 7.357218 6.577429 8.112145 9.121981 8.161784 5.310157 8.833441 3.801859 2.409436 4.439504 2.789947 1.392510 2.400303 0.000000 8.442240 9.294921 5.057254 5.219914 2.377452 5.795890 7.864467 7.108219 6.473235 8.296655 9.052557 7.686320 5.411565 8.241683 4.314350 2.789398 5.041826 2.425382 2.420294 1.390271 1.394685 0.000000 6.048318 6.195237 5.043007 5.154869 1.389670 7.109970 6.563791 5.371471 5.236093 7.479114 7.520645 5.298204 4.966287 5.564461 5.303915 4.273511 6.244195 2.941599 5.005165 2.390280 4.699266 3.523544 0.000000 6.286016 5.799951 5.850984 6.189961 2.369392 7.868141 7.055459 5.829314 5.783926 8.158466 7.792241 5.410306 5.816116 5.564745 6.302625 5.405401 7.100202 4.022522 6.237517 3.573409 5.947845 4.723498 1.392355 0.000000 4.908730 5.600104 4.829449 4.358097 2.436963 7.359679 5.818607 4.521231 4.659539 6.590316 6.925876 4.573294 4.391471 4.720772 5.178167 4.291198 6.358518 3.178966 5.022418 2.897491 4.858136 3.895411 1.395166 2.426490 0.000000 5.448510 4.646039 6.397955 6.513905 3.650330 8.776409 6.863010 5.525958 5.804050 8.033364 7.490934 4.807835 6.129000 4.695086 7.075134 6.355914 7.961534 5.020156 7.283501 4.749519 7.093276 5.921123 2.404568 1.394438 2.793495 0.000000 3.786915 4.391464 5.478154 4.813432 3.692009 8.320026 5.585051 4.125377 4.684140 6.439346 6.583391 3.841049 4.800206 3.657309 6.095190 5.441015 7.305586 4.372490 6.277340 4.264293 6.211575 5.286636 2.403201 2.789508 1.393288 2.410750 0.000000 4.135055 3.792331 6.233934 5.907864 4.169747 8.985760 6.149423 4.697290 5.286593 7.211391 6.885995 3.981445 5.675156 3.638517 6.987777 6.376199 8.057574 5.169750 7.306210 5.032705 7.211606 6.160996 2.782060 2.421080 2.422643 1.395062 1.394952 0.000000 2.793432 4.482268 4.016619 2.668188 6.145643 7.321317 2.194523 1.083658 2.205925 2.683247 3.513035 2.177150 2.712148 2.742982 5.014199 5.338529 6.267997 5.062210 6.365753 5.875251 7.045918 6.831813 5.293337 5.926825 4.229126 5.651306 3.840951 4.665623 0.000000 5.216162 5.213493 2.416296 3.280479 5.723667 5.301279 2.221839 2.238237 1.082536 3.519823 2.684723 2.748864 2.154080 4.055525 3.846327 4.547306 4.518811 4.230500 5.908230 5.417333 6.806241 6.606564 5.167697 5.515021 4.857369 5.561210 4.905561 5.269058 3.103123 0.000000 6.039865 7.281074 4.089858 3.478935 8.528680 6.451612 2.156582 3.466767 3.086414 1.094892 2.808288 4.734112 3.307786 5.730242 4.966092 6.146983 5.686937 6.576141 7.089151 7.811725 8.262116 8.588205 8.084407 8.792028 7.301963 8.780072 7.290947 8.064670 3.665720 3.813150 0.000000 4.843378 6.339272 5.202085 4.105995 8.929536 7.981978 2.142370 3.082925 3.520554 1.094390 2.756790 4.133366 4.099815 4.805779 6.190706 7.126137 7.120193 7.317868 8.085722 8.406392 9.099617 9.248002 8.243094 8.858456 7.274648 8.589454 6.949862 7.661715 3.116304 4.343095 1.769874 0.000000 4.816245 6.608832 3.998463 2.470354 7.614130 6.834615 2.180408 2.722170 2.830901 1.089848 3.491944 4.133144 2.801200 4.899442 4.758863 5.582799 5.860421 5.894693 6.430333 6.945925 7.426803 7.659646 7.088267 7.913030 6.102344 7.864772 6.046705 6.989710 2.402890 3.863075 1.771691 1.769026 0.000000 5.234498 4.773613 4.604723 5.029240 7.928853 7.196538 2.186396 2.817107 2.710170 3.494574 1.091300 2.791850 4.116363 3.919557 6.029569 6.899760 6.563789 6.622042 8.229472 7.760518 9.169083 8.968937 7.158897 7.256125 6.719030 6.912156 6.341768 6.445703 3.858102 2.404489 3.790749 3.782702 4.343967 0.000000 4.967044 5.136223 5.531166 5.324329 9.055621 8.245252 2.152780 3.073486 3.466141 2.817653 1.094733 3.300599 4.731134 4.111093 6.860677 7.800974 7.540246 7.676534 9.023921 8.802582 10.004939 9.911262 8.225756 8.454461 7.527640 8.004800 7.018282 7.276631 3.825545 3.674234 3.213565 2.592604 3.800156 1.770402 0.000000 6.188315 6.328581 4.562962 4.902858 8.779135 6.820137 2.150350 3.505805 3.079297 2.752343 1.094153 4.090713 4.118883 5.222681 5.839523 6.999603 6.256879 7.072581 8.220768 8.344895 9.339929 9.402371 8.185661 8.509045 7.663197 8.329341 7.461067 7.810492 4.329289 3.101090 2.577399 3.046290 3.774310 1.766670 1.770198 0.000000 3.697053 2.793906 4.770446 4.881404 6.469194 7.747899 2.957291 2.200477 2.770089 4.401514 2.964689 1.084164 4.111920 2.057550 6.130051 6.495445 6.947397 5.806793 7.812891 6.636024 8.446490 7.931420 5.436743 5.351563 4.973371 4.765085 4.331069 4.213584 3.110099 2.504748 5.103118 4.724340 4.822963 2.330149 3.339623 3.927244 0.000000 7.730817 8.917798 2.081695 2.448636 5.692062 3.128911 4.917261 5.128786 3.969250 4.820413 6.035122 6.362815 2.569468 7.404438 1.093865 2.154247 2.082602 3.327286 2.700099 4.479508 4.050352 4.784508 6.015267 7.108843 5.687789 7.817600 6.554879 7.575865 5.044153 4.384928 4.607248 5.881382 4.347701 6.372510 6.940935 5.941260 6.623114 0.000000 6.443793 6.743429 2.456530 3.436111 2.652714 4.468567 5.019344 4.372637 3.497403 5.858375 5.951291 4.833938 2.897436 5.700803 2.746459 2.158764 3.575824 1.082017 3.407021 2.147131 3.871857 3.399721 2.749229 3.580069 3.003342 4.421009 3.964751 4.586793 4.538063 3.336975 6.159283 6.826087 5.585167 5.705649 6.878388 6.320494 4.833154 3.648027 0.000000 9.228857 10.475342 4.095115 4.314130 5.246369 3.861537 7.227926 7.102207 6.096037 7.177967 8.420056 8.184943 4.665710 9.058058 2.712293 2.155328 3.163582 3.401312 1.084525 3.861947 2.154726 3.403784 6.062185 7.298951 5.990809 8.311319 7.193459 8.270627 6.846169 6.418288 7.076294 8.202171 6.530655 8.644216 9.326111 8.416674 8.470087 2.539235 4.303017 0.000000 9.840598 11.047817 5.833897 5.832935 4.522550 5.821313 8.836078 8.326643 7.573177 8.947302 10.100001 9.171397 6.256659 9.806334 4.667711 3.392714 5.200533 3.873888 2.148695 3.382769 1.083941 2.147811 5.612334 6.857886 5.748460 8.016728 7.095571 8.125804 7.948802 7.846803 9.065970 9.918622 8.203458 10.193302 10.968238 10.290737 9.495466 4.762549 4.955786 2.480643 0.000000 8.947192 9.770797 6.104215 6.165500 2.586369 6.801402 8.777963 7.915915 7.396716 9.230934 9.972156 8.389825 6.397589 8.822652 5.397522 3.872574 6.096559 3.399283 3.409777 2.141828 2.167461 1.083433 3.762322 4.857203 4.230772 6.072429 5.586884 6.385124 7.593558 7.521085 9.578918 10.146756 8.564813 9.854058 10.799248 10.376629 8.649612 5.847070 4.281535 4.309909 2.496058 0.000000 7.317902 6.600590 6.317032 6.944809 2.566434 7.936277 7.819125 6.688578 6.484271 8.966768 8.464496 6.256491 6.486444 6.486467 6.685156 5.748117 7.294179 4.366764 6.529247 3.833678 6.168614 4.909085 2.142307 1.083834 3.400225 2.167028 3.873159 3.411265 6.869505 6.084474 9.525645 9.711477 8.763819 7.854239 9.182499 9.113306 6.060248 7.577312 3.970029 7.598857 7.044200 4.961108 0.000000 5.116495 6.277022 4.551693 3.759596 2.692885 7.036119 5.742708 4.557958 4.616151 6.286054 7.005549 4.930486 4.053151 5.160282 4.691729 3.753336 5.978186 2.906221 4.315421 2.661678 4.173402 3.410876 2.155720 3.406471 1.082973 3.876458 2.156258 3.405695 4.084363 4.998891 6.954748 7.007733 5.652524 6.956155 7.620406 7.672406 5.456003 5.041291 3.023299 5.216414 5.010391 3.834331 4.289780 0.000000 6.009382 4.694479 7.208260 7.465859 4.513369 9.489662 7.514594 6.219601 6.522916 8.772661 7.968969 5.310522 6.990349 5.117958 7.953616 7.287470 8.744274 5.936397 8.247458 5.677276 8.053011 6.851916 3.385708 2.146039 3.877997 1.084513 3.396128 2.154681 6.451757 6.162702 9.515439 9.280109 8.697277 7.281670 8.437653 8.816790 5.113119 8.744451 5.273932 9.280582 8.974991 6.957574 2.492351 4.960954 0.000000 2.964099 4.238565 5.703929 4.630970 4.572425 8.729304 5.308107 3.825583 4.654334 5.992234 6.388388 3.652222 4.798360 3.282728 6.347962 5.821791 7.659047 4.940976 6.611877 4.943212 6.628900 5.853708 3.383052 3.873091 2.141801 3.395346 1.083601 2.153918 3.321794 5.079246 6.925571 6.385886 5.533530 6.294284 6.697407 7.306293 4.376311 6.645424 4.584288 7.433632 7.465435 6.188487 4.956691 2.472514 4.295700 0.000000 3.699434 3.035501 6.946646 6.504707 5.252805 9.831644 6.318514 4.856683 5.684993 7.391066 6.929170 3.906891 6.269702 3.241967 7.813663 7.317573 8.898637 6.159549 8.281548 6.094904 8.236358 7.217127 3.865285 3.402791 3.403026 2.154673 2.153808 1.083226 4.847776 5.686837 8.310603 7.697707 7.243829 6.475240 7.167662 7.925884 4.162677 8.355522 5.519354 9.213968 9.146225 7.437805 4.309617 4.299678 2.485812 2.484204 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:4.0095,-.2106,1.7545;4.8864,-.9656,-.9389;-1.7412,1.9544,-.6842;-.9015,1.8412,1.4119;-2.3173,-3.0421,-.4026;-4.6782,2.801,-1.9827;1.646,3.0218,-.0813;1.8495,1.5524,.2265;.5754,2.0023,-.4876;1.4022,3.9527,1.0894;2.4096,3.6691,-1.221;2.8197,.7284,-.5146;-.7148,1.9209,.2189;3.7604,-.0382,.0315;-3.0727,1.8382,-.1495;-3.448,.4017,.199;-3.9567,2.3835,-1.1878;-2.696,-.6581,-.2947;-4.5546,.1671,1.0178;-3.0387,-1.9586,.0701;-4.9058,-1.1418,1.3382;-4.1442,-2.2138,.8737;-.9299,-3.0103,-.3302;-.2335,-3.6601,-1.3458;-.2564,-2.4157,.7372;1.1587,-3.7163,-1.29;1.1352,-2.4734,.7755;1.8482,-3.1224,-.2326;1.7058,1.2928,1.2688;.5098,1.8008,-1.5492;.7973,4.8097,.7755;2.3611,4.3337,1.454;.895,3.4595,1.9183;2.5144,3.0145,-2.0878;3.4119,3.9542,-.8855;1.8922,4.5767,-1.5461;2.784,.7524,-1.598;-3.1707,2.4687,.7389;-1.84,-.4873,-.9341;-5.1328,1,1.4028;-5.7647,-1.3303,1.972;-4.3876,-3.2366,1.1354;-.7854,-4.1126,-2.1614;-.809,-1.9156,1.523;1.7033,-4.2219,-2.08;1.6604,-2.0118,1.6034;2.93,-3.1638,-.1945; 0.1989862 0.1161702 0.0840076 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= 1.06D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 8.15D-07 NBFU= 745 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= 755 754 754 755 755 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97134542772 -2050.97134542788 -0.000000000163 -2050.97134543 2 2.043981504471e+03 -1.055871062890e+04 3.593548935492e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14497 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. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.88D-14 1.00D-09 XBig12= 3.45D+02 5.19D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.88D-14 1.00D-09 XBig12= 5.61D+01 9.47D-01. 141 vectors produced by pass 2 Test12= 6.88D-14 1.00D-09 XBig12= 1.43D+00 9.63D-02. 141 vectors produced by pass 3 Test12= 6.88D-14 1.00D-09 XBig12= 7.97D-03 7.10D-03. 141 vectors produced by pass 4 Test12= 6.88D-14 1.00D-09 XBig12= 2.19D-05 3.29D-04. 134 vectors produced by pass 5 Test12= 6.88D-14 1.00D-09 XBig12= 3.74D-08 1.14D-05. 57 vectors produced by pass 6 Test12= 6.88D-14 1.00D-09 XBig12= 5.29D-11 3.56D-07. 3 vectors produced by pass 7 Test12= 6.88D-14 1.00D-09 XBig12= 7.06D-14 1.95D-08. 1 vectors produced by pass 8 Test12= 6.88D-14 1.00D-09 XBig12= 1.08D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 900 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 398.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.586 -46.597 385.099 -18.282 10.243 348.386 491.780 -48.068 420.094 -13.853 13.866 424.120 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT160471.700S Tue Oct 8 07:32:27 2024 -101.57463 -101.57278 -19.19389 -19.17138 -19.13364 -14.33594 -10.32543 -10.29292 -10.28941 -10.24744 -10.24256 -10.23528 -10.21169 -10.20859 -10.20346 -10.20309 -10.20166 -10.18735 -10.18715 -10.18453 -10.18311 -10.17973 -10.17919 -10.17800 -10.17706 -10.17281 -10.16364 -10.16076 -9.48919 -9.48725 -7.25396 -7.25212 -7.24390 -7.24359 -7.24185 -7.24168 -1.13344 -1.08869 -1.04836 -0.93616 -0.92540 -0.89729 -0.88103 -0.86115 -0.84502 -0.81781 -0.77573 -0.77191 -0.75843 -0.75496 -0.74067 -0.73018 -0.69588 -0.67556 -0.64619 -0.62921 -0.61640 -0.60018 -0.59523 -0.57538 -0.56411 -0.55962 -0.53897 -0.52434 -0.51924 -0.50213 -0.49608 -0.49258 -0.48828 -0.48473 -0.47862 -0.46852 -0.45886 -0.44843 -0.44454 -0.44147 -0.43179 -0.42969 -0.41932 -0.41656 -0.41037 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2.61638 2.61929 2.62834 2.63407 2.63963 2.65233 2.65770 2.66462 2.67352 2.67369 2.68605 2.70598 2.71941 2.72144 2.72733 2.73206 2.74047 2.74102 2.74976 2.75748 2.76393 2.76651 2.77319 2.78041 2.78644 2.79026 2.80153 2.80442 2.80680 2.82135 2.83315 2.83762 2.84675 2.85291 2.85543 2.86485 2.86961 2.88298 2.89435 2.89704 2.90272 2.91570 2.92032 2.93181 2.94431 2.94764 2.95100 2.97436 2.98079 2.99889 3.00047 3.00505 3.03190 3.04568 3.05688 3.06891 3.07182 3.09264 3.09855 3.11210 3.11531 3.11995 3.13505 3.15917 3.16555 3.17273 3.18991 3.19798 3.20450 3.21128 3.21714 3.23539 3.25720 3.28371 3.29978 3.34304 3.35600 3.37080 3.37837 3.38096 3.39871 3.42185 3.45937 3.47799 3.52893 3.55006 3.56259 3.58161 3.61475 3.62352 3.64588 3.65022 3.66856 3.69944 3.70531 3.72889 3.78833 3.80423 3.82905 3.83886 3.85739 3.88547 3.95718 3.97174 4.00092 4.01347 4.02453 4.04015 4.06789 4.10662 4.13881 4.16029 4.16654 4.17974 4.18403 4.22995 4.24668 4.31170 4.32131 4.53289 4.55606 4.61994 4.84570 4.85148 5.10757 5.14086 5.16291 5.29632 5.42166 5.44305 5.66341 5.87624 5.89602 9.77696 9.81022 23.53626 23.59271 23.62341 23.76168 23.79747 23.86449 23.88024 23.94624 23.96261 23.96465 23.96929 23.98161 23.99281 24.00849 24.07153 24.07708 24.09090 24.10245 24.18233 24.19201 24.19768 24.35205 25.93755 25.96353 26.00928 26.11434 26.62881 26.69531 35.87898 49.92824 49.98497 50.02123 215.77302 215.80903 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 0.135231 0.287500 0.184229 -0.223789 -0.013338 -0.338459 0.398905 0.247181 0.147015 -0.577555 -0.509309 -0.930674 -1.112539 -0.036326 0.895095 1.008823 -0.455524 0.369476 -0.307678 -1.164967 -0.267921 -0.148519 -0.663221 -0.169824 0.371557 -0.426514 0.343399 -0.349314 0.187775 0.197290 0.161809 0.164837 0.160668 0.152516 0.164968 0.168087 0.196412 0.254931 0.183371 0.159287 0.169838 0.164602 0.160222 0.177801 0.163562 0.162741 0.156340 -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 0.135231 0.287500 0.184229 -0.223789 -0.013338 -0.338459 0.398905 0.434956 0.344305 -0.090240 -0.023738 -0.734262 -1.112539 -0.036326 1.150025 1.008823 -0.455524 0.552847 -0.148391 -1.164967 -0.098083 0.016083 -0.663221 -0.009601 0.549357 -0.262952 0.506140 -0.192974 0.00000 9.57161748e-01 5.95751518e-01 4.73757141e-01 4.61585807e+02 -4.65965326e+01 3.85098775e+02 -1.82820882e+01 1.02426465e+01 3.48385819e+02 -7.9323 -0.0012 0.0005 0.0007 5.3248 7.5118 14.3134 22.6630 22.7349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2611 22.4928 22.6720 35.4822 38.4886 43.0565 64.1023 66.3552 74.7846 80.0116 95.3667 106.7376 142.2204 157.4986 175.5158 197.0165 205.7290 227.2590 232.5833 237.9546 256.0487 266.5394 284.1490 314.3336 321.2714 329.6838 351.8577 377.9873 389.2133 404.4239 425.0896 431.7460 436.2935 468.4467 469.3626 482.7879 497.1570 540.0810 556.4390 582.6193 599.0558 627.6694 637.1134 644.3970 663.7074 671.4719 705.4238 711.9015 744.4771 759.7479 766.1078 788.9555 803.3270 826.1001 841.8615 845.1948 856.2366 898.2698 910.7528 918.5430 925.5762 941.4135 960.1475 967.8682 982.9391 989.9207 992.5220 996.4585 1008.6839 1011.9719 1014.2266 1015.7242 1019.8552 1042.8916 1050.1676 1072.6807 1101.6569 1103.1937 1107.4478 1128.6004 1158.3820 1167.7388 1170.4173 1179.6602 1185.1340 1190.3280 1217.1824 1249.7943 1251.7285 1294.5704 1312.5407 1319.5983 1320.6711 1330.0401 1347.1612 1348.7376 1355.0884 1387.0574 1415.3958 1424.2088 1453.9646 1467.1273 1477.4385 1482.8550 1483.4035 1495.7417 1502.7661 1511.0493 1516.6795 1623.0228 1625.5296 1639.6634 1641.0353 1675.5953 1745.8010 2358.5225 3022.7515 3026.6613 3065.3296 3078.4227 3082.8620 3110.0397 3124.3789 3164.8660 3170.9441 3174.0696 3178.7102 3181.8003 3186.8562 3189.4439 3189.6880 3194.8915 3199.3797 3201.8929 3206.0234 6.5154 5.4375 7.4271 6.8223 5.3674 6.5992 6.8802 7.4039 7.2399 5.6498 8.8859 8.6844 3.8183 3.2200 4.0748 2.2781 6.3329 1.9068 3.9040 1.9402 4.5604 3.3714 4.5126 6.2324 5.1621 5.2848 3.7918 6.1700 4.0880 3.6703 2.9911 5.4027 4.2794 4.0988 4.3985 4.5930 3.3853 3.4653 4.7833 7.7471 7.0465 6.1770 6.1470 6.3810 4.5729 5.5687 2.2319 1.9008 5.1393 3.3510 3.7368 2.6329 1.7468 6.1245 1.4258 2.9594 5.0573 1.5137 1.5925 1.4351 1.5635 3.2550 3.1770 4.9217 1.4508 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Gaussian 16 8-Oct-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 scrf=(smd,Solvent=n-Octanol) 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 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:-3.7445,-.2676,2.2368;-4.9996,.4503,-.3133;1.8795,-1.7503,-.9061;1.2801,-1.775,1.2738;1.964,3.2714,-.5176;4.7189,-2.2488,-2.5548;-1.2867,-3.1867,.036;-1.6043,-1.7547,.4156;-.3814,-2.0497,-.4523;-.8145,-4.1125,1.1389;-2.1056,-3.8858,-1.0325;-2.7336,-1.0224,-.1828;.9662,-1.847,.1072;-3.6793,-.3733,.4918;3.2445,-1.5047,-.5206;3.5069,-.0446,-.1667;4.0546,-1.9288,-1.6698;2.5973,.9398,-.5358;4.6703,.2882,.5303;2.8434,2.2608,-.1669;4.9188,1.6195,.8544;4.0018,2.6143,.5159;.605,3.0901,-.291;-.2674,3.6847,-1.1988;.1243,2.403,.824;-1.6422,3.5906,-.9851;-1.252,2.3108,1.0203;-2.1399,2.9027,.1218;-1.369,-1.5049,1.4435;-.4599,-1.8184,-1.5069;-.1644,-4.8927,.7295;-1.6803,-4.6019,1.5955;-.2689,-3.5868,1.9223;-2.3769,-3.2266,-1.8588;-3.0276,-4.2838,-.5966;-1.538,-4.7254,-1.445;-2.8209,-1.018,-1.2635;3.5091,-2.1411,.3288;1.6956,.6931,-1.0806;5.3721,-.4867,.8187;5.8209,1.8842,1.3939;4.1666,3.651,.7839;.1369,4.2119,-2.0551;.8126,1.947,1.5249;-2.3235,4.0529,-1.6908;-1.6276,1.7772,1.8854;-3.2084,2.8275,.2826; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-beta CONF4 octanol 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 2870.2656550848 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 -0.0575270802 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931498 0.000000 6.610978 7.246825 0.000000 5.333437 6.848727 2.260880 0.000000 7.259409 7.516205 5.037476 5.398421 0.000000 9.925363 10.332436 3.320981 5.167947 6.497070 0.000000 4.405092 5.209159 3.602174 3.180164 7.251310 6.607540 0.000000 3.179394 4.113587 3.726095 3.009412 6.234313 7.003594 1.515061 0.000000 4.660197 5.253336 2.325342 2.411494 5.815530 5.520250 1.533208 1.528332 0.000000 4.957195 6.359555 4.125445 3.141587 8.061469 6.909040 1.515432 2.589640 2.640938 0.000000 5.144433 5.262546 4.522981 4.608392 8.249449 7.181325 1.516913 2.624811 2.584692 2.536389 0.000000 2.728794 2.705700 4.725845 4.335629 6.373190 7.916434 2.612535 1.472995 2.580858 3.870251 3.052058 0.000000 5.405568 6.406697 1.367554 1.210173 5.252131 4.618474 2.622112 2.590604 1.473166 3.060659 3.858963 3.801681 0.000000 1.749446 1.752045 5.894945 5.212636 6.793416 9.128457 3.721188 2.493940 3.818096 4.754786 4.139739 1.330724 4.888820 0.000000 7.614448 8.475332 1.439542 2.674296 4.944804 2.620168 4.865319 4.944735 3.667316 5.101980 5.878426 6.007074 2.387914 7.088337 0.000000 7.642618 8.522203 2.470728 3.166690 3.674235 3.468383 5.735218 5.421110 4.384188 6.076748 6.855996 6.316704 3.127129 7.223826 1.525054 0.000000 8.879586 9.459364 2.312208 4.048028 5.721957 1.151841 5.746480 6.033471 4.601649 6.030369 6.494943 7.008033 3.564103 8.179579 1.468637 2.471721 0.000000 7.025933 7.615969 2.808735 3.518444 2.416212 4.329434 5.695667 5.081289 4.221025 6.322246 6.756525 5.691566 3.292467 6.494332 2.528731 1.390191 3.411523 0.000000 8.604084 9.708038 3.742653 4.037737 4.161936 3.994490 6.914173 6.599856 5.652567 7.058328 8.110366 7.552802 4.296368 8.375895 2.520249 1.396466 3.183527 2.420403 0.000000 7.454589 8.050634 4.191050 4.561462 1.384795 5.436544 6.839200 6.020497 5.390911 7.463565 7.938719 6.471736 4.524768 7.065290 3.803306 2.399050 4.612930 1.393510 2.777560 0.000000 8.973514 10.055104 4.867455 4.993811 3.652652 5.160019 7.891593 7.357218 6.577429 8.112145 9.121981 8.161784 5.310157 8.833441 3.801859 2.409436 4.439504 2.789947 1.392510 2.400303 0.000000 8.442240 9.294921 5.057254 5.219914 2.377452 5.795890 7.864467 7.108219 6.473235 8.296655 9.052557 7.686320 5.411565 8.241683 4.314350 2.789398 5.041826 2.425382 2.420294 1.390271 1.394685 0.000000 6.048318 6.195237 5.043007 5.154869 1.389670 7.109970 6.563791 5.371471 5.236093 7.479114 7.520645 5.298204 4.966287 5.564461 5.303915 4.273511 6.244195 2.941599 5.005165 2.390280 4.699266 3.523544 0.000000 6.286016 5.799951 5.850984 6.189961 2.369392 7.868141 7.055459 5.829314 5.783926 8.158466 7.792241 5.410306 5.816116 5.564745 6.302625 5.405401 7.100202 4.022522 6.237517 3.573409 5.947845 4.723498 1.392355 0.000000 4.908730 5.600104 4.829449 4.358097 2.436963 7.359679 5.818607 4.521231 4.659539 6.590316 6.925876 4.573294 4.391471 4.720772 5.178167 4.291198 6.358518 3.178966 5.022418 2.897491 4.858136 3.895411 1.395166 2.426490 0.000000 5.448510 4.646039 6.397955 6.513905 3.650330 8.776409 6.863010 5.525958 5.804050 8.033364 7.490934 4.807835 6.129000 4.695086 7.075134 6.355914 7.961534 5.020156 7.283501 4.749519 7.093276 5.921123 2.404568 1.394438 2.793495 0.000000 3.786915 4.391464 5.478154 4.813432 3.692009 8.320026 5.585051 4.125377 4.684140 6.439346 6.583391 3.841049 4.800206 3.657309 6.095190 5.441015 7.305586 4.372490 6.277340 4.264293 6.211575 5.286636 2.403201 2.789508 1.393288 2.410750 0.000000 4.135055 3.792331 6.233934 5.907864 4.169747 8.985760 6.149423 4.697290 5.286593 7.211391 6.885995 3.981445 5.675156 3.638517 6.987777 6.376199 8.057574 5.169750 7.306210 5.032705 7.211606 6.160996 2.782060 2.421080 2.422643 1.395062 1.394952 0.000000 2.793432 4.482268 4.016619 2.668188 6.145643 7.321317 2.194523 1.083658 2.205925 2.683247 3.513035 2.177150 2.712148 2.742982 5.014199 5.338529 6.267997 5.062210 6.365753 5.875251 7.045918 6.831813 5.293337 5.926825 4.229126 5.651306 3.840951 4.665623 0.000000 5.216162 5.213493 2.416296 3.280479 5.723667 5.301279 2.221839 2.238237 1.082536 3.519823 2.684723 2.748864 2.154080 4.055525 3.846327 4.547306 4.518811 4.230500 5.908230 5.417333 6.806241 6.606564 5.167697 5.515021 4.857369 5.561210 4.905561 5.269058 3.103123 0.000000 6.039865 7.281074 4.089858 3.478935 8.528680 6.451612 2.156582 3.466767 3.086414 1.094892 2.808288 4.734112 3.307786 5.730242 4.966092 6.146983 5.686937 6.576141 7.089151 7.811725 8.262116 8.588205 8.084407 8.792028 7.301963 8.780072 7.290947 8.064670 3.665720 3.813150 0.000000 4.843378 6.339272 5.202085 4.105995 8.929536 7.981978 2.142370 3.082925 3.520554 1.094390 2.756790 4.133366 4.099815 4.805779 6.190706 7.126137 7.120193 7.317868 8.085722 8.406392 9.099617 9.248002 8.243094 8.858456 7.274648 8.589454 6.949862 7.661715 3.116304 4.343095 1.769874 0.000000 4.816245 6.608832 3.998463 2.470354 7.614130 6.834615 2.180408 2.722170 2.830901 1.089848 3.491944 4.133144 2.801200 4.899442 4.758863 5.582799 5.860421 5.894693 6.430333 6.945925 7.426803 7.659646 7.088267 7.913030 6.102344 7.864772 6.046705 6.989710 2.402890 3.863075 1.771691 1.769026 0.000000 5.234498 4.773613 4.604723 5.029240 7.928853 7.196538 2.186396 2.817107 2.710170 3.494574 1.091300 2.791850 4.116363 3.919557 6.029569 6.899760 6.563789 6.622042 8.229472 7.760518 9.169083 8.968937 7.158897 7.256125 6.719030 6.912156 6.341768 6.445703 3.858102 2.404489 3.790749 3.782702 4.343967 0.000000 4.967044 5.136223 5.531166 5.324329 9.055621 8.245252 2.152780 3.073486 3.466141 2.817653 1.094733 3.300599 4.731134 4.111093 6.860677 7.800974 7.540246 7.676534 9.023921 8.802582 10.004939 9.911262 8.225756 8.454461 7.527640 8.004800 7.018282 7.276631 3.825545 3.674234 3.213565 2.592604 3.800156 1.770402 0.000000 6.188315 6.328581 4.562962 4.902858 8.779135 6.820137 2.150350 3.505805 3.079297 2.752343 1.094153 4.090713 4.118883 5.222681 5.839523 6.999603 6.256879 7.072581 8.220768 8.344895 9.339929 9.402371 8.185661 8.509045 7.663197 8.329341 7.461067 7.810492 4.329289 3.101090 2.577399 3.046290 3.774310 1.766670 1.770198 0.000000 3.697053 2.793906 4.770446 4.881404 6.469194 7.747899 2.957291 2.200477 2.770089 4.401514 2.964689 1.084164 4.111920 2.057550 6.130051 6.495445 6.947397 5.806793 7.812891 6.636024 8.446490 7.931420 5.436743 5.351563 4.973371 4.765085 4.331069 4.213584 3.110099 2.504748 5.103118 4.724340 4.822963 2.330149 3.339623 3.927244 0.000000 7.730817 8.917798 2.081695 2.448636 5.692062 3.128911 4.917261 5.128786 3.969250 4.820413 6.035122 6.362815 2.569468 7.404438 1.093865 2.154247 2.082602 3.327286 2.700099 4.479508 4.050352 4.784508 6.015267 7.108843 5.687789 7.817600 6.554879 7.575865 5.044153 4.384928 4.607248 5.881382 4.347701 6.372510 6.940935 5.941260 6.623114 0.000000 6.443793 6.743429 2.456530 3.436111 2.652714 4.468567 5.019344 4.372637 3.497403 5.858375 5.951291 4.833938 2.897436 5.700803 2.746459 2.158764 3.575824 1.082017 3.407021 2.147131 3.871857 3.399721 2.749229 3.580069 3.003342 4.421009 3.964751 4.586793 4.538063 3.336975 6.159283 6.826087 5.585167 5.705649 6.878388 6.320494 4.833154 3.648027 0.000000 9.228857 10.475342 4.095115 4.314130 5.246369 3.861537 7.227926 7.102207 6.096037 7.177967 8.420056 8.184943 4.665710 9.058058 2.712293 2.155328 3.163582 3.401312 1.084525 3.861947 2.154726 3.403784 6.062185 7.298951 5.990809 8.311319 7.193459 8.270627 6.846169 6.418288 7.076294 8.202171 6.530655 8.644216 9.326111 8.416674 8.470087 2.539235 4.303017 0.000000 9.840598 11.047817 5.833897 5.832935 4.522550 5.821313 8.836078 8.326643 7.573177 8.947302 10.100001 9.171397 6.256659 9.806334 4.667711 3.392714 5.200533 3.873888 2.148695 3.382769 1.083941 2.147811 5.612334 6.857886 5.748460 8.016728 7.095571 8.125804 7.948802 7.846803 9.065970 9.918622 8.203458 10.193302 10.968238 10.290737 9.495466 4.762549 4.955786 2.480643 0.000000 8.947192 9.770797 6.104215 6.165500 2.586369 6.801402 8.777963 7.915915 7.396716 9.230934 9.972156 8.389825 6.397589 8.822652 5.397522 3.872574 6.096559 3.399283 3.409777 2.141828 2.167461 1.083433 3.762322 4.857203 4.230772 6.072429 5.586884 6.385124 7.593558 7.521085 9.578918 10.146756 8.564813 9.854058 10.799248 10.376629 8.649612 5.847070 4.281535 4.309909 2.496058 0.000000 7.317902 6.600590 6.317032 6.944809 2.566434 7.936277 7.819125 6.688578 6.484271 8.966768 8.464496 6.256491 6.486444 6.486467 6.685156 5.748117 7.294179 4.366764 6.529247 3.833678 6.168614 4.909085 2.142307 1.083834 3.400225 2.167028 3.873159 3.411265 6.869505 6.084474 9.525645 9.711477 8.763819 7.854239 9.182499 9.113306 6.060248 7.577312 3.970029 7.598857 7.044200 4.961108 0.000000 5.116495 6.277022 4.551693 3.759596 2.692885 7.036119 5.742708 4.557958 4.616151 6.286054 7.005549 4.930486 4.053151 5.160282 4.691729 3.753336 5.978186 2.906221 4.315421 2.661678 4.173402 3.410876 2.155720 3.406471 1.082973 3.876458 2.156258 3.405695 4.084363 4.998891 6.954748 7.007733 5.652524 6.956155 7.620406 7.672406 5.456003 5.041291 3.023299 5.216414 5.010391 3.834331 4.289780 0.000000 6.009382 4.694479 7.208260 7.465859 4.513369 9.489662 7.514594 6.219601 6.522916 8.772661 7.968969 5.310522 6.990349 5.117958 7.953616 7.287470 8.744274 5.936397 8.247458 5.677276 8.053011 6.851916 3.385708 2.146039 3.877997 1.084513 3.396128 2.154681 6.451757 6.162702 9.515439 9.280109 8.697277 7.281670 8.437653 8.816790 5.113119 8.744451 5.273932 9.280582 8.974991 6.957574 2.492351 4.960954 0.000000 2.964099 4.238565 5.703929 4.630970 4.572425 8.729304 5.308107 3.825583 4.654334 5.992234 6.388388 3.652222 4.798360 3.282728 6.347962 5.821791 7.659047 4.940976 6.611877 4.943212 6.628900 5.853708 3.383052 3.873091 2.141801 3.395346 1.083601 2.153918 3.321794 5.079246 6.925571 6.385886 5.533530 6.294284 6.697407 7.306293 4.376311 6.645424 4.584288 7.433632 7.465435 6.188487 4.956691 2.472514 4.295700 0.000000 3.699434 3.035501 6.946646 6.504707 5.252805 9.831644 6.318514 4.856683 5.684993 7.391066 6.929170 3.906891 6.269702 3.241967 7.813663 7.317573 8.898637 6.159549 8.281548 6.094904 8.236358 7.217127 3.865285 3.402791 3.403026 2.154673 2.153808 1.083226 4.847776 5.686837 8.310603 7.697707 7.243829 6.475240 7.167662 7.925884 4.162677 8.355522 5.519354 9.213968 9.146225 7.437805 4.309617 4.299678 2.485812 2.484204 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:4.0095,-.2106,1.7545;4.8864,-.9656,-.9389;-1.7412,1.9544,-.6842;-.9015,1.8412,1.4119;-2.3173,-3.0421,-.4026;-4.6782,2.801,-1.9827;1.646,3.0218,-.0813;1.8495,1.5524,.2265;.5754,2.0023,-.4876;1.4022,3.9527,1.0894;2.4096,3.6691,-1.221;2.8197,.7284,-.5146;-.7148,1.9209,.2189;3.7604,-.0382,.0315;-3.0727,1.8382,-.1495;-3.448,.4017,.199;-3.9567,2.3835,-1.1878;-2.696,-.6581,-.2947;-4.5546,.1671,1.0178;-3.0387,-1.9586,.0701;-4.9058,-1.1418,1.3382;-4.1442,-2.2138,.8737;-.9299,-3.0103,-.3302;-.2335,-3.6601,-1.3458;-.2564,-2.4157,.7372;1.1587,-3.7163,-1.29;1.1352,-2.4734,.7755;1.8482,-3.1224,-.2326;1.7058,1.2928,1.2688;.5098,1.8008,-1.5492;.7973,4.8097,.7755;2.3611,4.3337,1.454;.895,3.4595,1.9183;2.5144,3.0145,-2.0878;3.4119,3.9542,-.8855;1.8922,4.5767,-1.5461;2.784,.7524,-1.598;-3.1707,2.4687,.7389;-1.84,-.4873,-.9341;-5.1328,1,1.4028;-5.7647,-1.3303,1.972;-4.3876,-3.2366,1.1354;-.7854,-4.1126,-2.1614;-.809,-1.9156,1.523;1.7033,-4.2219,-2.08;1.6604,-2.0118,1.6034;2.93,-3.1638,-.1945; 0.1989862 0.1161702 0.0840076 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= 1.06D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 8.15D-07 NBFU= 745 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= 755 754 754 755 755 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97134542752 -2050.97134543 1 2.043981504626e+03 -1.055871062876e+04 3.593548935198e+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. PT1106.300S Tue Oct 8 07:34:51 2024 -101.57463 -101.57278 -19.19389 -19.17138 -19.13364 -14.33594 -10.32543 -10.29292 -10.28941 -10.24744 -10.24256 -10.23528 -10.21169 -10.20859 -10.20346 -10.20309 -10.20166 -10.18735 -10.18715 -10.18453 -10.18311 -10.17973 -10.17919 -10.17800 -10.17706 -10.17281 -10.16364 -10.16076 -9.48919 -9.48725 -7.25396 -7.25212 -7.24390 -7.24359 -7.24185 -7.24168 -1.13344 -1.08869 -1.04836 -0.93616 -0.92540 -0.89729 -0.88103 -0.86115 -0.84502 -0.81781 -0.77573 -0.77191 -0.75843 -0.75496 -0.74067 -0.73018 -0.69588 -0.67556 -0.64619 -0.62921 -0.61640 -0.60018 -0.59523 -0.57538 -0.56411 -0.55962 -0.53897 -0.52434 -0.51924 -0.50213 -0.49608 -0.49258 -0.48828 -0.48473 -0.47862 -0.46852 -0.45886 -0.44843 -0.44454 -0.44147 -0.43179 -0.42969 -0.41932 -0.41656 -0.41037 -0.40716 -0.40391 -0.39928 -0.39508 -0.38667 -0.38523 -0.38163 -0.37550 -0.37344 -0.36690 -0.36545 -0.35979 -0.35696 -0.35108 -0.34858 -0.33920 -0.33556 -0.33217 -0.32783 -0.32333 -0.30806 -0.29407 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1.70190 1.71241 1.72009 1.72569 1.72805 1.73861 1.74631 1.75356 1.75980 1.76345 1.76505 1.77224 1.77637 1.78994 1.79438 1.80784 1.81189 1.81838 1.83229 1.84911 1.85195 1.85619 1.86890 1.87273 1.88685 1.89570 1.90360 1.90911 1.91240 1.92432 1.92947 1.93265 1.94139 1.94752 1.95247 1.95872 1.97396 1.97869 1.98327 1.98736 1.99500 2.00076 2.00941 2.01176 2.02081 2.02671 2.03039 2.03201 2.04525 2.05506 2.06341 2.07713 2.08250 2.09058 2.09329 2.09906 2.10830 2.11773 2.11941 2.12374 2.14126 2.15554 2.17486 2.19119 2.20113 2.20526 2.23439 2.23823 2.25065 2.26679 2.28105 2.28129 2.30187 2.31643 2.32896 2.33607 2.34148 2.34894 2.35937 2.36494 2.38912 2.40061 2.40868 2.41781 2.42336 2.44597 2.44945 2.45747 2.47712 2.48817 2.49228 2.50065 2.51066 2.51805 2.52713 2.53178 2.55174 2.56440 2.57655 2.59319 2.61638 2.61929 2.62834 2.63407 2.63963 2.65233 2.65770 2.66462 2.67352 2.67369 2.68605 2.70598 2.71941 2.72144 2.72733 2.73206 2.74047 2.74102 2.74976 2.75748 2.76393 2.76651 2.77319 2.78041 2.78644 2.79026 2.80153 2.80442 2.80680 2.82135 2.83315 2.83762 2.84675 2.85291 2.85543 2.86485 2.86961 2.88298 2.89435 2.89704 2.90272 2.91570 2.92032 2.93181 2.94431 2.94764 2.95100 2.97436 2.98079 2.99889 3.00047 3.00505 3.03190 3.04568 3.05688 3.06891 3.07182 3.09264 3.09855 3.11210 3.11531 3.11995 3.13505 3.15917 3.16555 3.17273 3.18991 3.19798 3.20450 3.21128 3.21714 3.23539 3.25720 3.28371 3.29978 3.34304 3.35600 3.37080 3.37837 3.38096 3.39871 3.42185 3.45937 3.47799 3.52893 3.55006 3.56259 3.58161 3.61475 3.62352 3.64588 3.65022 3.66856 3.69944 3.70531 3.72889 3.78833 3.80423 3.82905 3.83886 3.85739 3.88547 3.95718 3.97174 4.00092 4.01347 4.02453 4.04015 4.06789 4.10662 4.13881 4.16029 4.16654 4.17974 4.18403 4.22995 4.24668 4.31170 4.32131 4.53289 4.55606 4.61994 4.84570 4.85148 5.10757 5.14086 5.16291 5.29632 5.42166 5.44305 5.66341 5.87624 5.89602 9.77696 9.81022 23.53626 23.59271 23.62341 23.76168 23.79747 23.86449 23.88024 23.94624 23.96261 23.96465 23.96929 23.98161 23.99281 24.00849 24.07153 24.07708 24.09090 24.10245 24.18233 24.19201 24.19768 24.35205 25.93755 25.96353 26.00928 26.11434 26.62881 26.69531 35.87898 49.92824 49.98497 50.02123 215.77302 215.80903 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 0.135231 0.287500 0.184229 -0.223789 -0.013338 -0.338459 0.398905 0.247181 0.147015 -0.577555 -0.509309 -0.930674 -1.112539 -0.036326 0.895095 1.008823 -0.455524 0.369476 -0.307678 -1.164967 -0.267921 -0.148519 -0.663221 -0.169824 0.371557 -0.426514 0.343399 -0.349314 0.187775 0.197290 0.161809 0.164837 0.160668 0.152516 0.164968 0.168087 0.196412 0.254931 0.183371 0.159287 0.169838 0.164602 0.160222 0.177801 0.163562 0.162741 0.156340 -0.00000 2.4329 1.5142 1.2042 3.1083 -193.4770 -178.2977 -182.2271 16.6913 -25.8904 7.3316 -8.8097 6.3696 2.4401 16.6913 -25.8904 7.3316 27.5243 41.2619 11.1408 70.7325 -59.5124 117.4633 51.2034 -35.8025 11.2108 -34.4749 -10548.8334 -5882.1497 -1346.4007 431.7006 -705.7255 165.2914 179.1318 -81.6129 75.5046 -2757.7607 -1996.9195 -1210.6722 204.5893 -217.2321 121.1065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction Cypermethrin-beta CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9713454 RMSD=5.707e-09 Dipole=-0.829294,-0.7051384,0.5572931 Quadrupole=-4.3380744,7.3923014,-3.0542269,10.0345375,20.6608517,-4.4245737 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.7444914205 -0.2676205629 2.2368072191 0 -4.9996455012 0.4503023852 -0.3132629447 0 1.8794747109 -1.7503261509 -0.906061504 0 1.280054626 -1.7749507024 1.2737702658 0 1.9640291288 3.2714389538 -0.5176198899 0 4.7188906974 -2.2487739461 -2.5547514382 0 -1.2867465203 -3.1866891244 0.0360429139 0 -1.6043374978 -1.7547420604 0.4156110975 0 -0.3814227622 -2.0497426725 -0.4522900328 0 -0.8144762122 -4.1125390102 1.1389011177 0 -2.1056347279 -3.8858091387 -1.0324512352 0 -2.7336327741 -1.0224467338 -0.1828455083 0 0.9661904881 -1.847033407 0.1072313494 0 -3.6793252779 -0.3733067153 0.4917731381 0 3.2445203657 -1.5046910016 -0.520579599 0 3.5069113125 -0.0446433501 -0.1667414452 0 4.054580082 -1.9288276427 -1.6698427206 0 2.5973195363 0.93976756 -0.535805912 0 4.6703178515 0.2882090283 0.5302615043 0 2.8433948602 2.2608258581 -0.1668585455 0 4.9187540359 1.6194799856 0.8544224384 0 4.00175777 2.6142877252 0.5158658866 0 0.6050066112 3.0900651343 -0.2910304286 0 -0.2674021984 3.6846768549 -1.1987704657 0 0.124307561 2.4029645394 0.8240075716 0 -1.6421515014 3.5906225448 -0.9850543798 0 -1.2519970125 2.3108317403 1.0203463649 0 -2.1398585652 2.9026655375 0.1218330719 0 -1.3690052353 -1.5049465507 1.4434897768 0 -0.4599404452 -1.8183630527 -1.506890432 0 -0.1644320953 -4.8926754059 0.7294888897 0 -1.6803254571 -4.6019326134 1.5955076702 0 -0.2688527258 -3.586842557 1.9222949528 0 -2.3768569526 -3.2266128496 -1.8587897505 0 -3.0276184713 -4.2837903688 -0.5965655375 0 -1.5380369489 -4.7253603787 -1.4449534669 0 -2.8208508616 -1.0179757422 -1.263486571 0 3.5091380037 -2.1411150266 0.3288212462 0 1.6955844189 0.693086652 -1.0805848921 0 5.3721223001 -0.4867069445 0.8186552304 0 5.8208825608 1.8842278697 1.393868018 0 4.1666041233 3.651025791 0.7838722873 0 0.1369154617 4.2119006544 -2.0550755668 0 0.8125973258 1.9470110778 1.5248605648 0 -2.3235478135 4.0529250348 -1.690848087 0 -1.6275842228 1.7771522989 1.8853969732 0 -3.2084473237 2.8274526342 0.2825832516 Gaussian 16 8-Oct-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 scrf=(smd,Solvent=n-Octanol) 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:-3.7445,-.2676,2.2368;-4.9996,.4503,-.3133;1.8795,-1.7503,-.9061;1.2801,-1.775,1.2738;1.964,3.2714,-.5176;4.7189,-2.2488,-2.5548;-1.2867,-3.1867,.036;-1.6043,-1.7547,.4156;-.3814,-2.0497,-.4523;-.8145,-4.1125,1.1389;-2.1056,-3.8858,-1.0325;-2.7336,-1.0224,-.1828;.9662,-1.847,.1072;-3.6793,-.3733,.4918;3.2445,-1.5047,-.5206;3.5069,-.0446,-.1667;4.0546,-1.9288,-1.6698;2.5973,.9398,-.5358;4.6703,.2882,.5303;2.8434,2.2608,-.1669;4.9188,1.6195,.8544;4.0018,2.6143,.5159;.605,3.0901,-.291;-.2674,3.6847,-1.1988;.1243,2.403,.824;-1.6422,3.5906,-.9851;-1.252,2.3108,1.0203;-2.1399,2.9027,.1218;-1.369,-1.5049,1.4435;-.4599,-1.8184,-1.5069;-.1644,-4.8927,.7295;-1.6803,-4.6019,1.5955;-.2689,-3.5868,1.9223;-2.3769,-3.2266,-1.8588;-3.0276,-4.2838,-.5966;-1.538,-4.7254,-1.445;-2.8209,-1.018,-1.2635;3.5091,-2.1411,.3288;1.6956,.6931,-1.0806;5.3721,-.4867,.8187;5.8209,1.8842,1.3939;4.1666,3.651,.7839;.1369,4.2119,-2.0551;.8126,1.947,1.5249;-2.3235,4.0529,-1.6908;-1.6276,1.7772,1.8854;-3.2084,2.8275,.2826; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF4 octanol 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 2870.2656550848 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 -0.0575270802 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931498 0.000000 6.610978 7.246825 0.000000 5.333437 6.848727 2.260880 0.000000 7.259409 7.516205 5.037476 5.398421 0.000000 9.925363 10.332436 3.320981 5.167947 6.497070 0.000000 4.405092 5.209159 3.602174 3.180164 7.251310 6.607540 0.000000 3.179394 4.113587 3.726095 3.009412 6.234313 7.003594 1.515061 0.000000 4.660197 5.253336 2.325342 2.411494 5.815530 5.520250 1.533208 1.528332 0.000000 4.957195 6.359555 4.125445 3.141587 8.061469 6.909040 1.515432 2.589640 2.640938 0.000000 5.144433 5.262546 4.522981 4.608392 8.249449 7.181325 1.516913 2.624811 2.584692 2.536389 0.000000 2.728794 2.705700 4.725845 4.335629 6.373190 7.916434 2.612535 1.472995 2.580858 3.870251 3.052058 0.000000 5.405568 6.406697 1.367554 1.210173 5.252131 4.618474 2.622112 2.590604 1.473166 3.060659 3.858963 3.801681 0.000000 1.749446 1.752045 5.894945 5.212636 6.793416 9.128457 3.721188 2.493940 3.818096 4.754786 4.139739 1.330724 4.888820 0.000000 7.614448 8.475332 1.439542 2.674296 4.944804 2.620168 4.865319 4.944735 3.667316 5.101980 5.878426 6.007074 2.387914 7.088337 0.000000 7.642618 8.522203 2.470728 3.166690 3.674235 3.468383 5.735218 5.421110 4.384188 6.076748 6.855996 6.316704 3.127129 7.223826 1.525054 0.000000 8.879586 9.459364 2.312208 4.048028 5.721957 1.151841 5.746480 6.033471 4.601649 6.030369 6.494943 7.008033 3.564103 8.179579 1.468637 2.471721 0.000000 7.025933 7.615969 2.808735 3.518444 2.416212 4.329434 5.695667 5.081289 4.221025 6.322246 6.756525 5.691566 3.292467 6.494332 2.528731 1.390191 3.411523 0.000000 8.604084 9.708038 3.742653 4.037737 4.161936 3.994490 6.914173 6.599856 5.652567 7.058328 8.110366 7.552802 4.296368 8.375895 2.520249 1.396466 3.183527 2.420403 0.000000 7.454589 8.050634 4.191050 4.561462 1.384795 5.436544 6.839200 6.020497 5.390911 7.463565 7.938719 6.471736 4.524768 7.065290 3.803306 2.399050 4.612930 1.393510 2.777560 0.000000 8.973514 10.055104 4.867455 4.993811 3.652652 5.160019 7.891593 7.357218 6.577429 8.112145 9.121981 8.161784 5.310157 8.833441 3.801859 2.409436 4.439504 2.789947 1.392510 2.400303 0.000000 8.442240 9.294921 5.057254 5.219914 2.377452 5.795890 7.864467 7.108219 6.473235 8.296655 9.052557 7.686320 5.411565 8.241683 4.314350 2.789398 5.041826 2.425382 2.420294 1.390271 1.394685 0.000000 6.048318 6.195237 5.043007 5.154869 1.389670 7.109970 6.563791 5.371471 5.236093 7.479114 7.520645 5.298204 4.966287 5.564461 5.303915 4.273511 6.244195 2.941599 5.005165 2.390280 4.699266 3.523544 0.000000 6.286016 5.799951 5.850984 6.189961 2.369392 7.868141 7.055459 5.829314 5.783926 8.158466 7.792241 5.410306 5.816116 5.564745 6.302625 5.405401 7.100202 4.022522 6.237517 3.573409 5.947845 4.723498 1.392355 0.000000 4.908730 5.600104 4.829449 4.358097 2.436963 7.359679 5.818607 4.521231 4.659539 6.590316 6.925876 4.573294 4.391471 4.720772 5.178167 4.291198 6.358518 3.178966 5.022418 2.897491 4.858136 3.895411 1.395166 2.426490 0.000000 5.448510 4.646039 6.397955 6.513905 3.650330 8.776409 6.863010 5.525958 5.804050 8.033364 7.490934 4.807835 6.129000 4.695086 7.075134 6.355914 7.961534 5.020156 7.283501 4.749519 7.093276 5.921123 2.404568 1.394438 2.793495 0.000000 3.786915 4.391464 5.478154 4.813432 3.692009 8.320026 5.585051 4.125377 4.684140 6.439346 6.583391 3.841049 4.800206 3.657309 6.095190 5.441015 7.305586 4.372490 6.277340 4.264293 6.211575 5.286636 2.403201 2.789508 1.393288 2.410750 0.000000 4.135055 3.792331 6.233934 5.907864 4.169747 8.985760 6.149423 4.697290 5.286593 7.211391 6.885995 3.981445 5.675156 3.638517 6.987777 6.376199 8.057574 5.169750 7.306210 5.032705 7.211606 6.160996 2.782060 2.421080 2.422643 1.395062 1.394952 0.000000 2.793432 4.482268 4.016619 2.668188 6.145643 7.321317 2.194523 1.083658 2.205925 2.683247 3.513035 2.177150 2.712148 2.742982 5.014199 5.338529 6.267997 5.062210 6.365753 5.875251 7.045918 6.831813 5.293337 5.926825 4.229126 5.651306 3.840951 4.665623 0.000000 5.216162 5.213493 2.416296 3.280479 5.723667 5.301279 2.221839 2.238237 1.082536 3.519823 2.684723 2.748864 2.154080 4.055525 3.846327 4.547306 4.518811 4.230500 5.908230 5.417333 6.806241 6.606564 5.167697 5.515021 4.857369 5.561210 4.905561 5.269058 3.103123 0.000000 6.039865 7.281074 4.089858 3.478935 8.528680 6.451612 2.156582 3.466767 3.086414 1.094892 2.808288 4.734112 3.307786 5.730242 4.966092 6.146983 5.686937 6.576141 7.089151 7.811725 8.262116 8.588205 8.084407 8.792028 7.301963 8.780072 7.290947 8.064670 3.665720 3.813150 0.000000 4.843378 6.339272 5.202085 4.105995 8.929536 7.981978 2.142370 3.082925 3.520554 1.094390 2.756790 4.133366 4.099815 4.805779 6.190706 7.126137 7.120193 7.317868 8.085722 8.406392 9.099617 9.248002 8.243094 8.858456 7.274648 8.589454 6.949862 7.661715 3.116304 4.343095 1.769874 0.000000 4.816245 6.608832 3.998463 2.470354 7.614130 6.834615 2.180408 2.722170 2.830901 1.089848 3.491944 4.133144 2.801200 4.899442 4.758863 5.582799 5.860421 5.894693 6.430333 6.945925 7.426803 7.659646 7.088267 7.913030 6.102344 7.864772 6.046705 6.989710 2.402890 3.863075 1.771691 1.769026 0.000000 5.234498 4.773613 4.604723 5.029240 7.928853 7.196538 2.186396 2.817107 2.710170 3.494574 1.091300 2.791850 4.116363 3.919557 6.029569 6.899760 6.563789 6.622042 8.229472 7.760518 9.169083 8.968937 7.158897 7.256125 6.719030 6.912156 6.341768 6.445703 3.858102 2.404489 3.790749 3.782702 4.343967 0.000000 4.967044 5.136223 5.531166 5.324329 9.055621 8.245252 2.152780 3.073486 3.466141 2.817653 1.094733 3.300599 4.731134 4.111093 6.860677 7.800974 7.540246 7.676534 9.023921 8.802582 10.004939 9.911262 8.225756 8.454461 7.527640 8.004800 7.018282 7.276631 3.825545 3.674234 3.213565 2.592604 3.800156 1.770402 0.000000 6.188315 6.328581 4.562962 4.902858 8.779135 6.820137 2.150350 3.505805 3.079297 2.752343 1.094153 4.090713 4.118883 5.222681 5.839523 6.999603 6.256879 7.072581 8.220768 8.344895 9.339929 9.402371 8.185661 8.509045 7.663197 8.329341 7.461067 7.810492 4.329289 3.101090 2.577399 3.046290 3.774310 1.766670 1.770198 0.000000 3.697053 2.793906 4.770446 4.881404 6.469194 7.747899 2.957291 2.200477 2.770089 4.401514 2.964689 1.084164 4.111920 2.057550 6.130051 6.495445 6.947397 5.806793 7.812891 6.636024 8.446490 7.931420 5.436743 5.351563 4.973371 4.765085 4.331069 4.213584 3.110099 2.504748 5.103118 4.724340 4.822963 2.330149 3.339623 3.927244 0.000000 7.730817 8.917798 2.081695 2.448636 5.692062 3.128911 4.917261 5.128786 3.969250 4.820413 6.035122 6.362815 2.569468 7.404438 1.093865 2.154247 2.082602 3.327286 2.700099 4.479508 4.050352 4.784508 6.015267 7.108843 5.687789 7.817600 6.554879 7.575865 5.044153 4.384928 4.607248 5.881382 4.347701 6.372510 6.940935 5.941260 6.623114 0.000000 6.443793 6.743429 2.456530 3.436111 2.652714 4.468567 5.019344 4.372637 3.497403 5.858375 5.951291 4.833938 2.897436 5.700803 2.746459 2.158764 3.575824 1.082017 3.407021 2.147131 3.871857 3.399721 2.749229 3.580069 3.003342 4.421009 3.964751 4.586793 4.538063 3.336975 6.159283 6.826087 5.585167 5.705649 6.878388 6.320494 4.833154 3.648027 0.000000 9.228857 10.475342 4.095115 4.314130 5.246369 3.861537 7.227926 7.102207 6.096037 7.177967 8.420056 8.184943 4.665710 9.058058 2.712293 2.155328 3.163582 3.401312 1.084525 3.861947 2.154726 3.403784 6.062185 7.298951 5.990809 8.311319 7.193459 8.270627 6.846169 6.418288 7.076294 8.202171 6.530655 8.644216 9.326111 8.416674 8.470087 2.539235 4.303017 0.000000 9.840598 11.047817 5.833897 5.832935 4.522550 5.821313 8.836078 8.326643 7.573177 8.947302 10.100001 9.171397 6.256659 9.806334 4.667711 3.392714 5.200533 3.873888 2.148695 3.382769 1.083941 2.147811 5.612334 6.857886 5.748460 8.016728 7.095571 8.125804 7.948802 7.846803 9.065970 9.918622 8.203458 10.193302 10.968238 10.290737 9.495466 4.762549 4.955786 2.480643 0.000000 8.947192 9.770797 6.104215 6.165500 2.586369 6.801402 8.777963 7.915915 7.396716 9.230934 9.972156 8.389825 6.397589 8.822652 5.397522 3.872574 6.096559 3.399283 3.409777 2.141828 2.167461 1.083433 3.762322 4.857203 4.230772 6.072429 5.586884 6.385124 7.593558 7.521085 9.578918 10.146756 8.564813 9.854058 10.799248 10.376629 8.649612 5.847070 4.281535 4.309909 2.496058 0.000000 7.317902 6.600590 6.317032 6.944809 2.566434 7.936277 7.819125 6.688578 6.484271 8.966768 8.464496 6.256491 6.486444 6.486467 6.685156 5.748117 7.294179 4.366764 6.529247 3.833678 6.168614 4.909085 2.142307 1.083834 3.400225 2.167028 3.873159 3.411265 6.869505 6.084474 9.525645 9.711477 8.763819 7.854239 9.182499 9.113306 6.060248 7.577312 3.970029 7.598857 7.044200 4.961108 0.000000 5.116495 6.277022 4.551693 3.759596 2.692885 7.036119 5.742708 4.557958 4.616151 6.286054 7.005549 4.930486 4.053151 5.160282 4.691729 3.753336 5.978186 2.906221 4.315421 2.661678 4.173402 3.410876 2.155720 3.406471 1.082973 3.876458 2.156258 3.405695 4.084363 4.998891 6.954748 7.007733 5.652524 6.956155 7.620406 7.672406 5.456003 5.041291 3.023299 5.216414 5.010391 3.834331 4.289780 0.000000 6.009382 4.694479 7.208260 7.465859 4.513369 9.489662 7.514594 6.219601 6.522916 8.772661 7.968969 5.310522 6.990349 5.117958 7.953616 7.287470 8.744274 5.936397 8.247458 5.677276 8.053011 6.851916 3.385708 2.146039 3.877997 1.084513 3.396128 2.154681 6.451757 6.162702 9.515439 9.280109 8.697277 7.281670 8.437653 8.816790 5.113119 8.744451 5.273932 9.280582 8.974991 6.957574 2.492351 4.960954 0.000000 2.964099 4.238565 5.703929 4.630970 4.572425 8.729304 5.308107 3.825583 4.654334 5.992234 6.388388 3.652222 4.798360 3.282728 6.347962 5.821791 7.659047 4.940976 6.611877 4.943212 6.628900 5.853708 3.383052 3.873091 2.141801 3.395346 1.083601 2.153918 3.321794 5.079246 6.925571 6.385886 5.533530 6.294284 6.697407 7.306293 4.376311 6.645424 4.584288 7.433632 7.465435 6.188487 4.956691 2.472514 4.295700 0.000000 3.699434 3.035501 6.946646 6.504707 5.252805 9.831644 6.318514 4.856683 5.684993 7.391066 6.929170 3.906891 6.269702 3.241967 7.813663 7.317573 8.898637 6.159549 8.281548 6.094904 8.236358 7.217127 3.865285 3.402791 3.403026 2.154673 2.153808 1.083226 4.847776 5.686837 8.310603 7.697707 7.243829 6.475240 7.167662 7.925884 4.162677 8.355522 5.519354 9.213968 9.146225 7.437805 4.309617 4.299678 2.485812 2.484204 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:4.0095,-.2106,1.7545;4.8864,-.9656,-.9389;-1.7412,1.9544,-.6842;-.9015,1.8412,1.4119;-2.3173,-3.0421,-.4026;-4.6782,2.801,-1.9827;1.646,3.0218,-.0813;1.8495,1.5524,.2265;.5754,2.0023,-.4876;1.4022,3.9527,1.0894;2.4096,3.6691,-1.221;2.8197,.7284,-.5146;-.7148,1.9209,.2189;3.7604,-.0382,.0315;-3.0727,1.8382,-.1495;-3.448,.4017,.199;-3.9567,2.3835,-1.1878;-2.696,-.6581,-.2947;-4.5546,.1671,1.0178;-3.0387,-1.9586,.0701;-4.9058,-1.1418,1.3382;-4.1442,-2.2138,.8737;-.9299,-3.0103,-.3302;-.2335,-3.6601,-1.3458;-.2564,-2.4157,.7372;1.1587,-3.7163,-1.29;1.1352,-2.4734,.7755;1.8482,-3.1224,-.2326;1.7058,1.2928,1.2688;.5098,1.8008,-1.5492;.7973,4.8097,.7755;2.3611,4.3337,1.454;.895,3.4595,1.9183;2.5144,3.0145,-2.0878;3.4119,3.9542,-.8855;1.8922,4.5767,-1.5461;2.784,.7524,-1.598;-3.1707,2.4687,.7389;-1.84,-.4873,-.9341;-5.1328,1,1.4028;-5.7647,-1.3303,1.972;-4.3876,-3.2366,1.1354;-.7854,-4.1126,-2.1614;-.809,-1.9156,1.523;1.7033,-4.2219,-2.08;1.6604,-2.0118,1.6034;2.93,-3.1638,-.1945; 0.1989862 0.1161702 0.0840076 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= 1.06D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 8.15D-07 NBFU= 745 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= 755 754 754 755 755 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97134542752 -2050.97134543 1 2.043981504626e+03 -1.055871062876e+04 3.593548935198e+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 4.5758 270.96 0.0445 0.000 108 109 0.66924 -2050.80318830 2 Singlet-A 4.8470 255.80 0.0933 0.000 108 110 0.65021 108 111 -0.25152 3 Singlet-A 4.9273 251.63 0.0618 0.000 108 109 0.13043 108 110 0.23863 108 111 0.62687 4 Singlet-A 5.0668 244.70 0.0287 0.000 104 111 -0.12532 106 111 0.13226 106 115 0.15992 107 109 0.12544 108 111 0.10805 108 112 -0.26460 108 113 0.48233 108 114 -0.21347 5 Singlet-A 5.1332 241.54 0.0661 0.000 107 109 -0.35661 107 110 -0.37930 107 112 0.38755 107 113 0.13392 108 113 0.17558 6 Singlet-A 5.2289 237.11 0.0292 0.000 105 109 0.14981 106 109 -0.11723 107 109 0.43690 107 112 0.24834 107 113 0.20963 107 114 0.11118 108 112 0.34673 7 Singlet-A 5.2896 234.39 0.0250 0.000 107 109 -0.24726 107 110 0.33657 108 112 0.45643 108 113 0.19147 108 114 -0.17728 8 Singlet-A 5.2989 233.98 0.0533 0.000 105 109 -0.15089 106 109 0.17642 107 110 0.32590 107 112 0.27003 107 113 0.20852 107 114 0.18925 108 112 -0.21140 108 113 0.11474 108 114 0.26544 9 Singlet-A 5.3593 231.34 0.0014 0.000 104 109 -0.10045 104 111 -0.11547 105 109 0.30476 105 111 -0.14227 106 109 -0.25905 107 109 -0.28462 107 110 0.28174 107 112 0.12655 107 114 0.10946 108 112 -0.12124 108 113 -0.22787 10 Singlet-A 5.4053 229.37 0.0143 0.000 105 109 0.18449 106 109 -0.13529 106 110 0.10245 107 112 -0.10193 107 113 -0.11195 108 112 0.13751 108 113 0.26789 108 114 0.52533 PT61022.100S Tue Oct 8 09:42:28 2024 -101.57463 -101.57278 -19.19389 -19.17138 -19.13364 -14.33594 -10.32543 -10.29292 -10.28941 -10.24744 -10.24256 -10.23528 -10.21169 -10.20859 -10.20346 -10.20309 -10.20166 -10.18735 -10.18715 -10.18453 -10.18311 -10.17973 -10.17919 -10.17800 -10.17706 -10.17281 -10.16364 -10.16076 -9.48919 -9.48725 -7.25396 -7.25212 -7.24390 -7.24359 -7.24185 -7.24168 -1.13344 -1.08869 -1.04836 -0.93616 -0.92540 -0.89729 -0.88103 -0.86115 -0.84502 -0.81781 -0.77573 -0.77191 -0.75843 -0.75496 -0.74067 -0.73018 -0.69588 -0.67556 -0.64619 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0.59669 0.59778 0.60047 0.60817 0.61574 0.61853 0.62618 0.63033 0.63081 0.63508 0.63833 0.64556 0.65370 0.65561 0.65684 0.66214 0.66455 0.66908 0.67447 0.67827 0.68169 0.68460 0.68777 0.69260 0.69598 0.70123 0.70194 0.70504 0.70953 0.71220 0.71856 0.72319 0.72516 0.72903 0.73062 0.73767 0.74455 0.74479 0.74717 0.75402 0.75669 0.75816 0.76783 0.77073 0.77760 0.77841 0.78198 0.79031 0.79498 0.80213 0.80323 0.80625 0.80653 0.81779 0.81935 0.82255 0.82415 0.82911 0.84366 0.84619 0.84988 0.85338 0.85729 0.86378 0.86823 0.87862 0.88081 0.88393 0.89248 0.89959 0.90195 0.90780 0.91263 0.91744 0.92622 0.93092 0.93745 0.94216 0.94494 0.94987 0.95396 0.95630 0.96286 0.96717 0.97393 0.98010 0.98389 0.99264 0.99461 0.99627 1.00833 1.01365 1.01561 1.02763 1.03490 1.03627 1.04224 1.05062 1.06072 1.06735 1.07190 1.08175 1.08763 1.08985 1.09338 1.09536 1.10998 1.11825 1.12929 1.13561 1.14757 1.15039 1.15857 1.16333 1.16527 1.18393 1.19618 1.20275 1.20343 1.21836 1.23350 1.23939 1.24936 1.26884 1.28021 1.29808 1.29948 1.31337 1.31441 1.32313 1.33327 1.34235 1.34996 1.35901 1.36534 1.37154 1.39682 1.40698 1.41952 1.42574 1.43253 1.45664 1.45817 1.46467 1.47321 1.47930 1.49016 1.49432 1.49761 1.50560 1.51874 1.52100 1.53088 1.53136 1.53721 1.54403 1.55573 1.56224 1.56770 1.57206 1.57575 1.58111 1.58706 1.59905 1.59989 1.60648 1.61538 1.61751 1.62854 1.63753 1.64607 1.65910 1.66100 1.66937 1.66996 1.67406 1.67697 1.68564 1.69262 1.70190 1.71241 1.72009 1.72569 1.72805 1.73861 1.74631 1.75356 1.75980 1.76345 1.76505 1.77224 1.77637 1.78994 1.79438 1.80784 1.81189 1.81838 1.83229 1.84911 1.85195 1.85619 1.86890 1.87273 1.88685 1.89570 1.90360 1.90911 1.91240 1.92432 1.92947 1.93265 1.94139 1.94752 1.95247 1.95872 1.97396 1.97869 1.98327 1.98736 1.99500 2.00076 2.00941 2.01176 2.02081 2.02671 2.03039 2.03201 2.04525 2.05506 2.06341 2.07713 2.08250 2.09058 2.09329 2.09906 2.10830 2.11773 2.11941 2.12374 2.14126 2.15554 2.17486 2.19119 2.20113 2.20526 2.23439 2.23823 2.25065 2.26679 2.28105 2.28129 2.30187 2.31643 2.32896 2.33607 2.34148 2.34894 2.35937 2.36494 2.38912 2.40061 2.40868 2.41781 2.42336 2.44597 2.44945 2.45747 2.47712 2.48817 2.49228 2.50065 2.51066 2.51805 2.52713 2.53178 2.55174 2.56440 2.57655 2.59319 2.61638 2.61929 2.62834 2.63407 2.63963 2.65233 2.65770 2.66462 2.67352 2.67369 2.68605 2.70598 2.71941 2.72144 2.72733 2.73206 2.74047 2.74102 2.74976 2.75748 2.76393 2.76651 2.77319 2.78041 2.78644 2.79026 2.80153 2.80442 2.80680 2.82135 2.83315 2.83762 2.84675 2.85291 2.85543 2.86485 2.86961 2.88298 2.89435 2.89704 2.90272 2.91570 2.92032 2.93181 2.94431 2.94764 2.95100 2.97436 2.98079 2.99889 3.00047 3.00505 3.03190 3.04568 3.05688 3.06891 3.07182 3.09264 3.09855 3.11210 3.11531 3.11995 3.13505 3.15917 3.16555 3.17273 3.18991 3.19798 3.20450 3.21128 3.21714 3.23539 3.25720 3.28371 3.29978 3.34304 3.35600 3.37080 3.37837 3.38096 3.39871 3.42185 3.45937 3.47799 3.52893 3.55006 3.56259 3.58161 3.61475 3.62352 3.64588 3.65022 3.66856 3.69944 3.70531 3.72889 3.78833 3.80423 3.82905 3.83886 3.85739 3.88547 3.95718 3.97174 4.00092 4.01347 4.02453 4.04015 4.06789 4.10662 4.13881 4.16029 4.16654 4.17974 4.18403 4.22995 4.24668 4.31170 4.32131 4.53289 4.55606 4.61994 4.84570 4.85148 5.10757 5.14086 5.16291 5.29632 5.42166 5.44305 5.66341 5.87624 5.89602 9.77696 9.81022 23.53626 23.59271 23.62341 23.76168 23.79747 23.86449 23.88024 23.94624 23.96261 23.96465 23.96929 23.98161 23.99281 24.00849 24.07153 24.07708 24.09090 24.10245 24.18233 24.19201 24.19768 24.35205 25.93755 25.96353 26.00928 26.11434 26.62881 26.69531 35.87898 49.92824 49.98497 50.02123 215.77302 215.80903 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 0.135231 0.287500 0.184229 -0.223789 -0.013338 -0.338459 0.398905 0.247181 0.147015 -0.577555 -0.509309 -0.930674 -1.112539 -0.036326 0.895095 1.008823 -0.455524 0.369476 -0.307678 -1.164967 -0.267921 -0.148519 -0.663221 -0.169824 0.371557 -0.426514 0.343399 -0.349314 0.187775 0.197290 0.161809 0.164837 0.160668 0.152516 0.164968 0.168087 0.196412 0.254931 0.183371 0.159287 0.169838 0.164602 0.160222 0.177801 0.163562 0.162741 0.156340 0.00000 2.4329 1.5142 1.2042 3.1083 -193.4770 -178.2977 -182.2271 16.6913 -25.8904 7.3316 -8.8097 6.3696 2.4401 16.6913 -25.8904 7.3316 27.5243 41.2619 11.1408 70.7325 -59.5124 117.4633 51.2034 -35.8025 11.2108 -34.4749 -10548.8334 -5882.1497 -1346.4007 431.7006 -705.7255 165.2914 179.1318 -81.6129 75.5046 -2757.7607 -1996.9195 -1210.6722 204.5893 -217.2321 121.1065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Cypermethrin-beta CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9713454 RMSD=4.774e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.7444914205 -0.2676205629 2.2368072191 0 -4.9996455012 0.4503023852 -0.3132629447 0 1.8794747109 -1.7503261509 -0.906061504 0 1.280054626 -1.7749507024 1.2737702658 0 1.9640291288 3.2714389538 -0.5176198899 0 4.7188906974 -2.2487739461 -2.5547514382 0 -1.2867465203 -3.1866891244 0.0360429139 0 -1.6043374978 -1.7547420604 0.4156110975 0 -0.3814227622 -2.0497426725 -0.4522900328 0 -0.8144762122 -4.1125390102 1.1389011177 0 -2.1056347279 -3.8858091387 -1.0324512352 0 -2.7336327741 -1.0224467338 -0.1828455083 0 0.9661904881 -1.847033407 0.1072313494 0 -3.6793252779 -0.3733067153 0.4917731381 0 3.2445203657 -1.5046910016 -0.520579599 0 3.5069113125 -0.0446433501 -0.1667414452 0 4.054580082 -1.9288276427 -1.6698427206 0 2.5973195363 0.93976756 -0.535805912 0 4.6703178515 0.2882090283 0.5302615043 0 2.8433948602 2.2608258581 -0.1668585455 0 4.9187540359 1.6194799856 0.8544224384 0 4.00175777 2.6142877252 0.5158658866 0 0.6050066112 3.0900651343 -0.2910304286 0 -0.2674021984 3.6846768549 -1.1987704657 0 0.124307561 2.4029645394 0.8240075716 0 -1.6421515014 3.5906225448 -0.9850543798 0 -1.2519970125 2.3108317403 1.0203463649 0 -2.1398585652 2.9026655375 0.1218330719 0 -1.3690052353 -1.5049465507 1.4434897768 0 -0.4599404452 -1.8183630527 -1.506890432 0 -0.1644320953 -4.8926754059 0.7294888897 0 -1.6803254571 -4.6019326134 1.5955076702 0 -0.2688527258 -3.586842557 1.9222949528 0 -2.3768569526 -3.2266128496 -1.8587897505 0 -3.0276184713 -4.2837903688 -0.5965655375 0 -1.5380369489 -4.7253603787 -1.4449534669 0 -2.8208508616 -1.0179757422 -1.263486571 0 3.5091380037 -2.1411150266 0.3288212462 0 1.6955844189 0.693086652 -1.0805848921 0 5.3721223001 -0.4867069445 0.8186552304 0 5.8208825608 1.8842278697 1.393868018 0 4.1666041233 3.651025791 0.7838722873 0 0.1369154617 4.2119006544 -2.0550755668 0 0.8125973258 1.9470110778 1.5248605648 0 -2.3235478135 4.0529250348 -1.690848087 0 -1.6275842228 1.7771522989 1.8853969732 0 -3.2084473237 2.8274526342 0.2825832516 Gaussian 16 8-Oct-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 scrf=(smd,Solvent=n-Octanol) 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:-3.7445,-.2676,2.2368;-4.9996,.4503,-.3133;1.8795,-1.7503,-.9061;1.2801,-1.775,1.2738;1.964,3.2714,-.5176;4.7189,-2.2488,-2.5548;-1.2867,-3.1867,.036;-1.6043,-1.7547,.4156;-.3814,-2.0497,-.4523;-.8145,-4.1125,1.1389;-2.1056,-3.8858,-1.0325;-2.7336,-1.0224,-.1828;.9662,-1.847,.1072;-3.6793,-.3733,.4918;3.2445,-1.5047,-.5206;3.5069,-.0446,-.1667;4.0546,-1.9288,-1.6698;2.5973,.9398,-.5358;4.6703,.2882,.5303;2.8434,2.2608,-.1669;4.9188,1.6195,.8544;4.0018,2.6143,.5159;.605,3.0901,-.291;-.2674,3.6847,-1.1988;.1243,2.403,.824;-1.6422,3.5906,-.9851;-1.252,2.3108,1.0203;-2.1399,2.9027,.1218;-1.369,-1.5049,1.4435;-.4599,-1.8184,-1.5069;-.1644,-4.8927,.7295;-1.6803,-4.6019,1.5955;-.2689,-3.5868,1.9223;-2.3769,-3.2266,-1.8588;-3.0276,-4.2838,-.5966;-1.538,-4.7254,-1.445;-2.8209,-1.018,-1.2635;3.5091,-2.1411,.3288;1.6956,.6931,-1.0806;5.3721,-.4867,.8187;5.8209,1.8842,1.3939;4.1666,3.651,.7839;.1369,4.2119,-2.0551;.8126,1.947,1.5249;-2.3235,4.0529,-1.6908;-1.6276,1.7772,1.8854;-3.2084,2.8275,.2826; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-beta CONF4 octanol 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 2870.2656550848 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 -0.0575270802 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931498 0.000000 6.610978 7.246825 0.000000 5.333437 6.848727 2.260880 0.000000 7.259409 7.516205 5.037476 5.398421 0.000000 9.925363 10.332436 3.320981 5.167947 6.497070 0.000000 4.405092 5.209159 3.602174 3.180164 7.251310 6.607540 0.000000 3.179394 4.113587 3.726095 3.009412 6.234313 7.003594 1.515061 0.000000 4.660197 5.253336 2.325342 2.411494 5.815530 5.520250 1.533208 1.528332 0.000000 4.957195 6.359555 4.125445 3.141587 8.061469 6.909040 1.515432 2.589640 2.640938 0.000000 5.144433 5.262546 4.522981 4.608392 8.249449 7.181325 1.516913 2.624811 2.584692 2.536389 0.000000 2.728794 2.705700 4.725845 4.335629 6.373190 7.916434 2.612535 1.472995 2.580858 3.870251 3.052058 0.000000 5.405568 6.406697 1.367554 1.210173 5.252131 4.618474 2.622112 2.590604 1.473166 3.060659 3.858963 3.801681 0.000000 1.749446 1.752045 5.894945 5.212636 6.793416 9.128457 3.721188 2.493940 3.818096 4.754786 4.139739 1.330724 4.888820 0.000000 7.614448 8.475332 1.439542 2.674296 4.944804 2.620168 4.865319 4.944735 3.667316 5.101980 5.878426 6.007074 2.387914 7.088337 0.000000 7.642618 8.522203 2.470728 3.166690 3.674235 3.468383 5.735218 5.421110 4.384188 6.076748 6.855996 6.316704 3.127129 7.223826 1.525054 0.000000 8.879586 9.459364 2.312208 4.048028 5.721957 1.151841 5.746480 6.033471 4.601649 6.030369 6.494943 7.008033 3.564103 8.179579 1.468637 2.471721 0.000000 7.025933 7.615969 2.808735 3.518444 2.416212 4.329434 5.695667 5.081289 4.221025 6.322246 6.756525 5.691566 3.292467 6.494332 2.528731 1.390191 3.411523 0.000000 8.604084 9.708038 3.742653 4.037737 4.161936 3.994490 6.914173 6.599856 5.652567 7.058328 8.110366 7.552802 4.296368 8.375895 2.520249 1.396466 3.183527 2.420403 0.000000 7.454589 8.050634 4.191050 4.561462 1.384795 5.436544 6.839200 6.020497 5.390911 7.463565 7.938719 6.471736 4.524768 7.065290 3.803306 2.399050 4.612930 1.393510 2.777560 0.000000 8.973514 10.055104 4.867455 4.993811 3.652652 5.160019 7.891593 7.357218 6.577429 8.112145 9.121981 8.161784 5.310157 8.833441 3.801859 2.409436 4.439504 2.789947 1.392510 2.400303 0.000000 8.442240 9.294921 5.057254 5.219914 2.377452 5.795890 7.864467 7.108219 6.473235 8.296655 9.052557 7.686320 5.411565 8.241683 4.314350 2.789398 5.041826 2.425382 2.420294 1.390271 1.394685 0.000000 6.048318 6.195237 5.043007 5.154869 1.389670 7.109970 6.563791 5.371471 5.236093 7.479114 7.520645 5.298204 4.966287 5.564461 5.303915 4.273511 6.244195 2.941599 5.005165 2.390280 4.699266 3.523544 0.000000 6.286016 5.799951 5.850984 6.189961 2.369392 7.868141 7.055459 5.829314 5.783926 8.158466 7.792241 5.410306 5.816116 5.564745 6.302625 5.405401 7.100202 4.022522 6.237517 3.573409 5.947845 4.723498 1.392355 0.000000 4.908730 5.600104 4.829449 4.358097 2.436963 7.359679 5.818607 4.521231 4.659539 6.590316 6.925876 4.573294 4.391471 4.720772 5.178167 4.291198 6.358518 3.178966 5.022418 2.897491 4.858136 3.895411 1.395166 2.426490 0.000000 5.448510 4.646039 6.397955 6.513905 3.650330 8.776409 6.863010 5.525958 5.804050 8.033364 7.490934 4.807835 6.129000 4.695086 7.075134 6.355914 7.961534 5.020156 7.283501 4.749519 7.093276 5.921123 2.404568 1.394438 2.793495 0.000000 3.786915 4.391464 5.478154 4.813432 3.692009 8.320026 5.585051 4.125377 4.684140 6.439346 6.583391 3.841049 4.800206 3.657309 6.095190 5.441015 7.305586 4.372490 6.277340 4.264293 6.211575 5.286636 2.403201 2.789508 1.393288 2.410750 0.000000 4.135055 3.792331 6.233934 5.907864 4.169747 8.985760 6.149423 4.697290 5.286593 7.211391 6.885995 3.981445 5.675156 3.638517 6.987777 6.376199 8.057574 5.169750 7.306210 5.032705 7.211606 6.160996 2.782060 2.421080 2.422643 1.395062 1.394952 0.000000 2.793432 4.482268 4.016619 2.668188 6.145643 7.321317 2.194523 1.083658 2.205925 2.683247 3.513035 2.177150 2.712148 2.742982 5.014199 5.338529 6.267997 5.062210 6.365753 5.875251 7.045918 6.831813 5.293337 5.926825 4.229126 5.651306 3.840951 4.665623 0.000000 5.216162 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6.945925 7.426803 7.659646 7.088267 7.913030 6.102344 7.864772 6.046705 6.989710 2.402890 3.863075 1.771691 1.769026 0.000000 5.234498 4.773613 4.604723 5.029240 7.928853 7.196538 2.186396 2.817107 2.710170 3.494574 1.091300 2.791850 4.116363 3.919557 6.029569 6.899760 6.563789 6.622042 8.229472 7.760518 9.169083 8.968937 7.158897 7.256125 6.719030 6.912156 6.341768 6.445703 3.858102 2.404489 3.790749 3.782702 4.343967 0.000000 4.967044 5.136223 5.531166 5.324329 9.055621 8.245252 2.152780 3.073486 3.466141 2.817653 1.094733 3.300599 4.731134 4.111093 6.860677 7.800974 7.540246 7.676534 9.023921 8.802582 10.004939 9.911262 8.225756 8.454461 7.527640 8.004800 7.018282 7.276631 3.825545 3.674234 3.213565 2.592604 3.800156 1.770402 0.000000 6.188315 6.328581 4.562962 4.902858 8.779135 6.820137 2.150350 3.505805 3.079297 2.752343 1.094153 4.090713 4.118883 5.222681 5.839523 6.999603 6.256879 7.072581 8.220768 8.344895 9.339929 9.402371 8.185661 8.509045 7.663197 8.329341 7.461067 7.810492 4.329289 3.101090 2.577399 3.046290 3.774310 1.766670 1.770198 0.000000 3.697053 2.793906 4.770446 4.881404 6.469194 7.747899 2.957291 2.200477 2.770089 4.401514 2.964689 1.084164 4.111920 2.057550 6.130051 6.495445 6.947397 5.806793 7.812891 6.636024 8.446490 7.931420 5.436743 5.351563 4.973371 4.765085 4.331069 4.213584 3.110099 2.504748 5.103118 4.724340 4.822963 2.330149 3.339623 3.927244 0.000000 7.730817 8.917798 2.081695 2.448636 5.692062 3.128911 4.917261 5.128786 3.969250 4.820413 6.035122 6.362815 2.569468 7.404438 1.093865 2.154247 2.082602 3.327286 2.700099 4.479508 4.050352 4.784508 6.015267 7.108843 5.687789 7.817600 6.554879 7.575865 5.044153 4.384928 4.607248 5.881382 4.347701 6.372510 6.940935 5.941260 6.623114 0.000000 6.443793 6.743429 2.456530 3.436111 2.652714 4.468567 5.019344 4.372637 3.497403 5.858375 5.951291 4.833938 2.897436 5.700803 2.746459 2.158764 3.575824 1.082017 3.407021 2.147131 3.871857 3.399721 2.749229 3.580069 3.003342 4.421009 3.964751 4.586793 4.538063 3.336975 6.159283 6.826087 5.585167 5.705649 6.878388 6.320494 4.833154 3.648027 0.000000 9.228857 10.475342 4.095115 4.314130 5.246369 3.861537 7.227926 7.102207 6.096037 7.177967 8.420056 8.184943 4.665710 9.058058 2.712293 2.155328 3.163582 3.401312 1.084525 3.861947 2.154726 3.403784 6.062185 7.298951 5.990809 8.311319 7.193459 8.270627 6.846169 6.418288 7.076294 8.202171 6.530655 8.644216 9.326111 8.416674 8.470087 2.539235 4.303017 0.000000 9.840598 11.047817 5.833897 5.832935 4.522550 5.821313 8.836078 8.326643 7.573177 8.947302 10.100001 9.171397 6.256659 9.806334 4.667711 3.392714 5.200533 3.873888 2.148695 3.382769 1.083941 2.147811 5.612334 6.857886 5.748460 8.016728 7.095571 8.125804 7.948802 7.846803 9.065970 9.918622 8.203458 10.193302 10.968238 10.290737 9.495466 4.762549 4.955786 2.480643 0.000000 8.947192 9.770797 6.104215 6.165500 2.586369 6.801402 8.777963 7.915915 7.396716 9.230934 9.972156 8.389825 6.397589 8.822652 5.397522 3.872574 6.096559 3.399283 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0.000000 6.009382 4.694479 7.208260 7.465859 4.513369 9.489662 7.514594 6.219601 6.522916 8.772661 7.968969 5.310522 6.990349 5.117958 7.953616 7.287470 8.744274 5.936397 8.247458 5.677276 8.053011 6.851916 3.385708 2.146039 3.877997 1.084513 3.396128 2.154681 6.451757 6.162702 9.515439 9.280109 8.697277 7.281670 8.437653 8.816790 5.113119 8.744451 5.273932 9.280582 8.974991 6.957574 2.492351 4.960954 0.000000 2.964099 4.238565 5.703929 4.630970 4.572425 8.729304 5.308107 3.825583 4.654334 5.992234 6.388388 3.652222 4.798360 3.282728 6.347962 5.821791 7.659047 4.940976 6.611877 4.943212 6.628900 5.853708 3.383052 3.873091 2.141801 3.395346 1.083601 2.153918 3.321794 5.079246 6.925571 6.385886 5.533530 6.294284 6.697407 7.306293 4.376311 6.645424 4.584288 7.433632 7.465435 6.188487 4.956691 2.472514 4.295700 0.000000 3.699434 3.035501 6.946646 6.504707 5.252805 9.831644 6.318514 4.856683 5.684993 7.391066 6.929170 3.906891 6.269702 3.241967 7.813663 7.317573 8.898637 6.159549 8.281548 6.094904 8.236358 7.217127 3.865285 3.402791 3.403026 2.154673 2.153808 1.083226 4.847776 5.686837 8.310603 7.697707 7.243829 6.475240 7.167662 7.925884 4.162677 8.355522 5.519354 9.213968 9.146225 7.437805 4.309617 4.299678 2.485812 2.484204 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:4.0095,-.2106,1.7545;4.8864,-.9656,-.9389;-1.7412,1.9544,-.6842;-.9015,1.8412,1.4119;-2.3173,-3.0421,-.4026;-4.6782,2.801,-1.9827;1.646,3.0218,-.0813;1.8495,1.5524,.2265;.5754,2.0023,-.4876;1.4022,3.9527,1.0894;2.4096,3.6691,-1.221;2.8197,.7284,-.5146;-.7148,1.9209,.2189;3.7604,-.0382,.0315;-3.0727,1.8382,-.1495;-3.448,.4017,.199;-3.9567,2.3835,-1.1878;-2.696,-.6581,-.2947;-4.5546,.1671,1.0178;-3.0387,-1.9586,.0701;-4.9058,-1.1418,1.3382;-4.1442,-2.2138,.8737;-.9299,-3.0103,-.3302;-.2335,-3.6601,-1.3458;-.2564,-2.4157,.7372;1.1587,-3.7163,-1.29;1.1352,-2.4734,.7755;1.8482,-3.1224,-.2326;1.7058,1.2928,1.2688;.5098,1.8008,-1.5492;.7973,4.8097,.7755;2.3611,4.3337,1.454;.895,3.4595,1.9183;2.5144,3.0145,-2.0878;3.4119,3.9542,-.8855;1.8922,4.5767,-1.5461;2.784,.7524,-1.598;-3.1707,2.4687,.7389;-1.84,-.4873,-.9341;-5.1328,1,1.4028;-5.7647,-1.3303,1.972;-4.3876,-3.2366,1.1354;-.7854,-4.1126,-2.1614;-.809,-1.9156,1.523;1.7033,-4.2219,-2.08;1.6604,-2.0118,1.6034;2.93,-3.1638,-.1945; 0.1989862 0.1161702 0.0840076 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= 1.03D-06 NBF= 1279 NBsUse= 1275 1.00D-06 EigRej= 8.57D-07 NBFU= 1275 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= 1398 1398 1398 1398 1398 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97670219799 -2051.05992473474 -0.083222536742 -2051.05961284375 0.000311890989 -2051.06046866690 -0.000855823153 -2051.06051102278 -0.000042355879 -2051.06051594387 -0.000004921090 -2051.06051699395 -0.000001050083 -2051.06051707108 -0.000000077130 -2051.06051708778 -0.000000016701 -2051.06051708850 -0.000000000714 -2051.06051708895 -0.000000000453 -2051.06051708857 0.000000000380 -2051.06051708848 0.000000000092 -2051.06051709 13 2.043600256782e+03 -1.055887116355e+04 3.594001546164e+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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11.17485 14.44060 14.44297 14.46498 14.47963 14.49055 14.49575 14.57718 14.63014 14.69623 14.81892 14.97506 15.06303 15.09779 15.11842 15.22919 23.99633 24.07320 24.07693 24.33330 24.44942 24.58090 24.61612 24.67209 24.74650 24.96667 24.97447 24.98185 24.99052 25.16807 25.24676 25.38371 25.39625 25.40789 25.41603 25.72111 25.80466 25.81045 26.15427 26.25765 26.60833 26.69289 27.93223 28.40379 37.01501 50.24790 50.29397 50.51066 216.07786 216.09882 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 -0.924186 -0.654006 -0.519180 -0.762624 -0.821169 -1.150956 0.474517 0.254569 -0.086088 -0.536366 -0.464661 0.488756 0.266541 0.493840 1.093735 0.883275 0.704357 -0.596937 -0.682082 0.566636 -0.108013 -0.487611 0.487208 -0.266011 -0.346153 -0.351175 0.524510 -0.533874 0.150197 0.141471 0.155408 0.149884 0.171432 0.160028 0.156003 0.152754 0.178210 0.197443 0.171291 0.161966 0.155663 0.164078 0.157692 0.172744 0.152003 0.157324 0.147554 -0.00000 2.4321 1.3804 1.1560 3.0260 -193.2515 -177.6222 -181.8539 17.1804 -25.3256 7.2102 -9.0090 6.6203 2.3886 17.1804 -25.3256 7.2102 32.3081 38.2509 11.4137 69.6066 -60.5738 116.3890 51.1001 -35.4362 11.1960 -34.9644 -10529.3862 -5867.3439 -1345.6190 437.8410 -692.3464 170.0900 176.0461 -80.1789 74.5447 -2753.5561 -1994.1188 -1210.5644 205.8541 -213.1910 120.6518 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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-BELVIS16 APULGAR 2024-10-08T00:00:00.000 0 Single Point Cypermethrin-beta CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0605171 RMSD=2.004e-09 Dipole=-0.8366269,-0.6523256,0.5402833 Quadrupole=-4.6533772,7.6499501,-2.9965729,10.3677542,20.2735005,-4.4113006 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.7444914205 -0.2676205629 2.2368072191 0 -4.9996455012 0.4503023852 -0.3132629447 0 1.8794747109 -1.7503261509 -0.906061504 0 1.280054626 -1.7749507024 1.2737702658 0 1.9640291288 3.2714389538 -0.5176198899 0 4.7188906974 -2.2487739461 -2.5547514382 0 -1.2867465203 -3.1866891244 0.0360429139 0 -1.6043374978 -1.7547420604 0.4156110975 0 -0.3814227622 -2.0497426725 -0.4522900328 0 -0.8144762122 -4.1125390102 1.1389011177 0 -2.1056347279 -3.8858091387 -1.0324512352 0 -2.7336327741 -1.0224467338 -0.1828455083 0 0.9661904881 -1.847033407 0.1072313494 0 -3.6793252779 -0.3733067153 0.4917731381 0 3.2445203657 -1.5046910016 -0.520579599 0 3.5069113125 -0.0446433501 -0.1667414452 0 4.054580082 -1.9288276427 -1.6698427206 0 2.5973195363 0.93976756 -0.535805912 0 4.6703178515 0.2882090283 0.5302615043 0 2.8433948602 2.2608258581 -0.1668585455 0 4.9187540359 1.6194799856 0.8544224384 0 4.00175777 2.6142877252 0.5158658866 0 0.6050066112 3.0900651343 -0.2910304286 0 -0.2674021984 3.6846768549 -1.1987704657 0 0.124307561 2.4029645394 0.8240075716 0 -1.6421515014 3.5906225448 -0.9850543798 0 -1.2519970125 2.3108317403 1.0203463649 0 -2.1398585652 2.9026655375 0.1218330719 0 -1.3690052353 -1.5049465507 1.4434897768 0 -0.4599404452 -1.8183630527 -1.506890432 0 -0.1644320953 -4.8926754059 0.7294888897 0 -1.6803254571 -4.6019326134 1.5955076702 0 -0.2688527258 -3.586842557 1.9222949528 0 -2.3768569526 -3.2266128496 -1.8587897505 0 -3.0276184713 -4.2837903688 -0.5965655375 0 -1.5380369489 -4.7253603787 -1.4449534669 0 -2.8208508616 -1.0179757422 -1.263486571 0 3.5091380037 -2.1411150266 0.3288212462 0 1.6955844189 0.693086652 -1.0805848921 0 5.3721223001 -0.4867069445 0.8186552304 0 5.8208825608 1.8842278697 1.393868018 0 4.1666041233 3.651025791 0.7838722873 0 0.1369154617 4.2119006544 -2.0550755668 0 0.8125973258 1.9470110778 1.5248605648 0 -2.3235478135 4.0529250348 -1.690848087 0 -1.6275842228 1.7771522989 1.8853969732 0 -3.2084473237 2.8274526342 0.2825832516