Gaussian 16 GINC-CIBELES03 ALCAMI Optimization Prallethrin_RS CONF11 octanol EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 81 81 628 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H24O3)] C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6304,-.0007,1.0804;-1.785,-1.5523,2.1838;3.2286,-2.1167,.1133;-3.2581,.9598,-.1228;-2.678,-.0511,-1.051;-2.8631,-.3968,.4331;-2.5067,2.2192,.2318;-4.7515,1.1827,-.1966;-1.345,.1122,-1.6851;-1.7312,-.7023,1.3227;-.613,-.882,-2.1937;.5699,-.3708,1.765;.6997,-.6182,-2.8658;-1.0243,-2.3208,-2.1324;1.1476,-1.7022,1.2931;1.5939,.6619,1.3715;2.6378,.1126,.7362;2.4558,-1.339,.6301;1.3779,2.0984,1.6659;3.83,.8219,.169;3.4612,1.7115,-.9253;3.1318,2.4495,-1.8155;-3.4032,-.5733,-1.6698;-3.6987,-1.0539,.6448;-2.7876,3.0145,-.4618;-2.7728,2.5555,1.2358;-1.4257,2.1244,.1916;-5.1422,1.5446,.7567;-4.9905,1.9283,-.9577;-5.2896,.2681,-.45;-.9595,1.1241,-1.7678;.4005,-.3502,2.8452;.5038,-2.2245,.5827;1.3301,-2.3884,2.1217;.9376,.4451,-2.9042;1.5169,-1.1274,-2.3469;.7027,-1.0009,-3.8902;-1.8706,-2.4977,-1.47;-1.2962,-2.6914,-3.125;-.1957,-2.946,-1.7905;.8451,2.2328,2.6079;.7711,2.5625,.8842;2.316,2.6502,1.7163;4.3321,1.4023,.9484;4.5599,.0906,-.186;2.8455,3.1108,-2.602; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476190/Gau-3957261.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476190/" 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 Prallethrin_RS CONF11 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3277 1.4305 1.2112 1.212 1.49 1.5184 1.5087 1.5118 1.5351 1.4851 1.0869 1.4716 1.0839 1.092 1.0918 1.086 1.0919 1.0919 1.0909 1.3353 1.086 1.4981 1.4977 1.5261 1.5066 1.0936 1.0903 1.0937 1.0936 1.0891 1.0939 1.0929 1.5109 1.0918 1.0913 1.3398 1.4822 1.4668 1.4987 1.0906 1.0931 1.0895 1.4577 1.0939 1.0925 1.2023 1.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.1433 121.255 117.0146 122.0171 113.9925 112.3566 122.7413 114.8883 123.0759 111.2098 114.1161 127.3636 114.3628 122.5785 114.7249 110.4316 109.3063 110.6045 114.4699 107.2785 107.2261 107.6659 111.0769 110.5414 112.0228 107.6932 107.7092 107.6154 124.9473 116.9736 118.0437 122.5026 114.6912 122.7752 121.339 123.3061 115.3538 113.2858 105.5415 109.7433 105.0672 112.3688 110.5106 112.254 111.0933 111.1604 107.9253 107.9183 106.2262 113.2274 110.8888 110.7399 107.682 107.8167 106.1699 104.6997 113.2903 112.1493 109.8833 109.8468 106.971 111.8637 120.8954 127.2284 110.0794 127.2487 122.6605 125.7971 125.9233 108.2747 111.2333 110.5121 112.0016 107.1019 108.5621 107.2216 111.8174 110.2812 109.7361 109.0987 109.4878 106.2614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 178.7605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3315 179.4257 179.6246 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 7.026 -170.9981 69.9891 -175.5902 -56.4988 -0.2819 -146.774 143.705 -2.7871 -1.8252 144.0599 -142.119 3.7662 91.9217 -150.1783 -28.3554 165.5513 -76.5487 45.2742 -53.5793 64.3206 -173.8564 153.6138 -86.8983 33.1133 84.8399 -155.6722 -35.6606 -59.3077 60.1803 -179.8081 -5.1244 -143.743 135.7514 -2.8673 159.5699 -22.6441 86.1647 -96.0493 -53.706 124.08 -37.0028 144.9791 35.886 -142.1321 176.0362 -1.9819 177.4982 -2.8977 -0.2661 179.338 -1.7836 119.1649 -122.7708 178.5825 -60.4689 57.5953 -11.2629 109.906 -132.4974 168.363 -70.4682 47.1284 113.4829 -6.2353 -127.4555 -1.2216 -120.9399 117.8399 -121.4314 118.8503 -2.3699 -118.9724 59.8274 1.0141 179.8139 122.447 -58.7532 -179.6923 1.0768 -57.7166 123.0526 59.7049 -119.526 -0.3411 178.4459 -179.0476 -0.2606 34.5024 -84.3274 156.1933 -146.8966 94.2736 -25.2057 -179.7207 -0.4911 1.4262 -179.3442 -64.6604 56.9183 173.6449 113.9863 -124.435 -7.7084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 650 A 628 A 984 650 1896.8353736407 46 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= 628 RedAO= T EigKep= 1.39D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.22D-07 NBFU= 627 Berny optimization. local minimum Step number 46 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00105 0.00160 0.00347 0.00531 0.00545 0.00670 0.00886 0.01097 0.01183 0.01490 0.01587 0.01780 0.01960 0.01991 0.02142 0.02270 0.02510 0.02760 0.03532 0.03669 0.03828 0.03942 0.04148 0.04697 0.05147 0.05483 0.05617 0.05691 0.05775 0.05859 0.05961 0.06650 0.06757 0.06885 0.07083 0.07141 0.07214 0.07360 0.07405 0.07663 0.07738 0.08107 0.08190 0.08833 0.09533 0.09584 0.09966 0.10842 0.12092 0.13511 0.15350 0.15792 0.15863 0.15955 0.15962 0.15999 0.16000 0.16019 0.16037 0.16050 0.16072 0.16109 0.16149 0.16195 0.16271 0.16346 0.16612 0.16831 0.18825 0.19214 0.19547 0.21300 0.22196 0.22674 0.24049 0.24351 0.24891 0.25055 0.25115 0.25503 0.25690 0.26755 0.28483 0.29274 0.30451 0.30682 0.31197 0.31462 0.32144 0.32606 0.32862 0.33104 0.33226 0.33863 0.34334 0.34353 0.34367 0.34412 0.34434 0.34451 0.34476 0.34496 0.34589 0.34591 0.34604 0.34619 0.34689 0.34732 0.34773 0.34836 0.34956 0.34968 0.35138 0.35178 0.35304 0.35387 0.35516 0.36028 0.36377 0.37463 0.37672 0.38431 0.40678 0.51026 0.56399 0.59469 0.61763 0.80465 0.97987 1.01762 1.04116 -1.47259970e-09 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.54032 2.74817 2.31047 2.31143 2.83222 2.89979 2.86558 2.87181 2.94408 2.81617 2.05369 2.78284 2.04678 2.06945 2.06865 2.05301 2.06923 2.06970 2.06570 2.53190 2.05334 2.84519 2.84441 2.89457 2.86081 2.06305 2.06379 2.07189 2.07331 2.06174 2.07353 2.07171 2.86650 2.06166 2.06369 2.54667 2.80739 2.78048 2.84871 2.07016 2.06921 2.06074 2.76513 2.06758 2.06885 2.27416 2.01422 2.05111 2.10759 2.04705 2.11347 1.99322 1.96800 2.14585 2.00597 2.14488 1.92895 1.99717 2.22740 2.00647 2.13371 2.00548 1.92195 1.90871 1.92267 1.97496 1.88042 1.88892 1.88553 1.93260 1.92087 1.95245 1.88422 1.88732 1.88430 2.18793 2.03404 2.06116 2.13358 2.00228 2.14660 2.11912 2.15401 2.00978 1.95988 1.84751 1.89351 1.84046 1.97331 1.94534 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-0.00006 -0.00008 0.00001 -0.00000 0.00002 0.00000 -0.00005 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 0.00000 0.00003 0.00002 0.00004 0.00008 0.00006 0.00006 0.00006 0.00004 0.00004 2.54032 2.74815 2.31047 2.31143 2.83221 2.89980 2.86559 2.87180 2.94406 2.81618 2.05369 2.78285 2.04678 2.06945 2.06865 2.05301 2.06923 2.06970 2.06570 2.53191 2.05334 2.84519 2.84441 2.89458 2.86081 2.06306 2.06379 2.07189 2.07331 2.06174 2.07353 2.07171 2.86650 2.06166 2.06369 2.54667 2.80739 2.78048 2.84872 2.07016 2.06921 2.06074 2.76513 2.06758 2.06885 2.27416 2.01422 2.05112 2.10760 2.04706 2.11347 1.99321 1.96799 2.14586 2.00597 2.14490 1.92896 1.99715 2.22739 2.00648 2.13371 2.00549 1.92195 1.90872 1.92266 1.97495 1.88042 1.88893 1.88553 1.93261 1.92087 1.95246 1.88422 1.88732 1.88429 2.18793 2.03403 2.06116 2.13358 2.00228 2.14660 2.11912 2.15401 2.00977 1.95990 1.84752 1.89351 1.84046 1.97330 1.94533 1.95756 1.93196 1.93501 1.88513 1.89228 1.85831 1.97373 1.92955 1.92513 1.88875 1.88751 1.85468 1.82232 1.95762 1.96736 1.91820 1.91676 1.88124 1.94523 2.09924 2.23860 1.92302 2.23569 2.12434 2.19073 2.19894 1.89340 1.92282 1.91729 1.96244 1.86089 1.90605 1.89131 1.95679 1.92414 1.89993 1.90849 1.90298 1.86931 3.12128 3.14625 3.14550 3.14434 0.14324 -2.95849 1.24102 -3.04258 -0.95283 -0.01295 -2.58993 2.50800 -0.06897 -0.04414 2.51986 -2.48805 0.07595 1.55674 -2.66288 -0.55027 2.84027 -1.37935 0.73326 -0.98990 1.07366 -3.09692 2.68000 -1.52130 0.57343 1.46801 -2.73329 -0.63856 -1.03434 1.04755 -3.14091 -0.08847 -2.49448 2.35799 -0.04802 2.76799 -0.38530 1.48667 -1.66662 -0.93567 2.19423 -0.59210 2.58969 0.66834 -2.43305 3.10476 0.00336 3.12172 -0.04676 -0.00800 3.10670 -0.03292 2.07388 -2.15103 3.13347 -1.04292 1.01536 -0.10685 2.01407 -2.22294 3.00939 -1.15287 0.89330 1.98187 -0.09442 -2.22167 -0.02201 -2.09830 2.05764 -2.15164 2.05526 -0.07199 -2.06781 1.05875 0.01238 3.13894 2.15995 -0.99668 -3.13231 0.02466 -1.02948 2.12750 1.03727 -2.08894 0.00342 3.12743 -3.12164 0.00237 0.91040 -1.13457 3.04088 -2.24901 1.98920 -0.11853 3.13884 -0.01823 0.01351 3.13963 -1.45209 0.67855 2.72422 1.67010 -2.48244 -0.43678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000642 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.789180e-09 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3443 1.4543 1.2226 1.2232 1.4987 1.5345 1.5164 1.5197 1.5579 1.4903 1.0868 1.4726 1.0831 1.0951 1.0947 1.0864 1.095 1.0952 1.0931 1.3398 1.0866 1.5056 1.5052 1.5317 1.5139 1.0917 1.0921 1.0964 1.0971 1.091 1.0973 1.0963 1.5169 1.091 1.0921 1.3476 1.4856 1.4714 1.5075 1.0955 1.095 1.0905 1.4632 1.0941 1.0948 1.2034 1.0659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 117.52 120.7561 117.2872 121.093 114.2032 112.758 122.9482 114.9337 122.8928 110.5206 114.4294 127.6206 114.9624 122.2526 114.9057 110.1196 109.3612 110.1608 113.1567 107.7403 108.227 108.0331 110.7298 110.0579 111.8673 107.958 108.1355 107.9623 125.3594 116.5419 118.0955 122.2451 114.7219 122.9912 121.4165 123.4155 115.1517 112.2928 105.8544 108.4903 105.4507 113.0622 111.4598 112.16 110.6932 110.8677 108.0101 108.4196 106.4733 113.0864 110.5554 110.3015 108.2174 108.1464 106.2658 104.4114 112.1645 112.7203 109.9056 109.8209 107.7868 111.4532 120.2776 128.2625 110.1809 128.0966 121.7148 125.5199 125.9899 108.4838 110.1695 109.8521 112.4397 106.6207 109.2093 108.364 112.1161 110.245 108.8577 109.3491 109.0318 107.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 1 4 1 -1 -1 -2 178.8353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2686 180.2229 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 8.2082 -169.5053 71.108 -174.3254 -54.5905 -0.7412 -148.3923 143.6976 -3.9536 -2.5289 144.3781 -142.5561 4.3509 89.1928 -152.5738 -31.5294 162.7339 -79.0327 42.0116 -56.7174 61.516 -177.4396 153.5569 -87.1597 32.8595 84.1143 -156.6023 -36.5831 -59.261 60.0224 -179.9584 -5.0709 -142.9239 135.1016 -2.7515 158.5977 -22.0711 85.1851 -95.4836 -53.6048 125.7264 -33.9249 148.3806 38.294 -139.4005 177.8892 0.1947 178.8627 -2.678 -0.4591 178.0002 -1.8857 118.8255 -123.2439 179.535 -59.7538 58.1768 -6.1244 115.3951 -127.3677 172.423 -66.0575 51.1797 113.5479 -5.4164 -127.2987 -1.2647 -120.229 117.8887 -123.2847 117.7511 -4.1312 -118.4726 60.6663 0.7118 179.8508 123.76 -57.101 -179.4667 1.4162 -58.9809 121.902 59.4345 -119.6825 0.1951 179.1885 -178.8579 0.1356 52.165 -65.0027 174.2332 -128.8556 113.9767 -6.7875 179.8419 -1.0463 0.7731 179.8849 -83.2032 38.8746 156.0824 95.6862 -142.236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0550621263 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6304,-.0007,1.0804;-1.785,-1.5523,2.1838;3.2286,-2.1167,.1133;-3.2581,.9598,-.1228;-2.678,-.0511,-1.051;-2.8631,-.3968,.4331;-2.5067,2.2192,.2318;-4.7516,1.1827,-.1966;-1.345,.1122,-1.6851;-1.7312,-.7023,1.3227;-.613,-.882,-2.1937;.5699,-.3708,1.765;.6997,-.6182,-2.8658;-1.0243,-2.3208,-2.1324;1.1476,-1.7022,1.2931;1.5939,.6619,1.3715;2.6378,.1126,.7362;2.4558,-1.339,.6301;1.3779,2.0984,1.6659;3.83,.8219,.169;3.4612,1.7115,-.9253;3.1318,2.4495,-1.8154;-3.4032,-.5733,-1.6698;-3.6987,-1.0539,.6448;-2.7876,3.0145,-.4618;-2.7728,2.5555,1.2358;-1.4257,2.1244,.1917;-5.1422,1.5446,.7567;-4.9905,1.9283,-.9577;-5.2896,.2681,-.45;-.9594,1.1241,-1.7678;.4005,-.3502,2.8452;.5038,-2.2245,.5827;1.3301,-2.3884,2.1217;.9376,.4451,-2.9042;1.5169,-1.1274,-2.3469;.7027,-1.0009,-3.8902;-1.8706,-2.4977,-1.47;-1.2962,-2.6914,-3.125;-.1957,-2.946,-1.7905;.8451,2.2328,2.6079;.7711,2.5625,.8842;2.316,2.6502,1.7163;4.3321,1.4023,.9484;4.5599,.0906,-.186;2.8455,3.1108,-2.602; 0.000000 2.226639 0.000000 4.506028 5.453527 0.000000 3.045501 3.714991 7.183121 0.000000 2.956069 3.676335 6.364745 1.489966 0.000000 2.358111 2.358483 6.337836 1.518362 1.535075 0.000000 3.027979 4.307585 7.190785 1.508745 2.613241 2.647791 0.000000 4.473824 4.684781 8.640840 1.511799 2.559650 2.541200 2.509389 0.000000 2.858601 4.234710 5.396264 2.611368 1.485145 2.655281 3.076285 3.868625 0.000000 1.327679 1.211204 5.297433 2.680125 2.637204 1.471606 3.213439 3.870849 3.139951 0.000000 3.390739 4.581029 4.648050 3.831140 2.502104 3.492652 4.368841 5.037778 1.335277 3.694305 0.000000 1.430534 2.667710 3.583944 4.470804 4.310619 3.682391 4.304029 5.880425 3.975386 2.366615 4.163218 0.000000 4.209848 5.704772 4.185132 5.067367 3.876069 4.860556 5.284579 6.331186 2.471484 4.843505 1.498139 4.639202 0.000000 3.982451 4.449574 4.813698 4.448620 3.009225 3.696534 5.328962 5.469334 2.494424 3.880283 1.497657 4.640432 2.531586 0.000000 2.470120 3.068513 2.427769 5.338615 4.780801 4.304514 5.464193 6.733602 4.286542 3.047685 3.991243 1.526105 4.321032 4.102850 0.000000 2.339030 4.120517 3.460615 5.085595 4.962463 4.676062 4.532008 6.557024 4.275769 3.594376 4.468219 1.506563 4.515835 5.294188 2.407088 0.000000 3.288206 4.942477 2.388901 6.018052 5.610582 5.532686 5.581940 7.524454 4.661041 4.482891 4.487909 2.359711 4.155029 5.249862 2.413346 1.339819 0.000000 3.393883 4.521436 1.212049 6.204840 5.553476 5.405261 6.119326 7.680389 4.681076 4.291425 4.195307 2.404561 3.978028 4.550442 1.510873 2.301346 1.466839 0.000000 2.963525 4.857955 4.858232 5.097920 5.334120 5.072667 4.142708 6.471339 4.752769 4.198643 5.267213 2.599964 5.326897 6.302926 3.825777 1.482193 2.528812 3.748397 0.000000 4.626289 6.420587 2.999995 7.095458 6.678693 6.808242 6.489286 8.596928 5.542759 5.880600 5.312820 3.820732 4.591548 6.223910 3.850932 2.544029 1.498721 2.602026 3.143707 0.000000 4.867824 6.916720 3.973368 6.808691 6.388474 6.803426 6.100253 8.261977 5.121990 6.151508 4.993429 4.464675 4.101058 6.151106 4.682621 3.140718 2.448454 3.568717 3.347235 1.457700 0.000000 5.342645 7.495547 4.957791 6.776096 6.371152 7.006868 6.003129 8.146974 5.051936 6.590207 5.026519 5.228513 4.053297 6.334799 5.553062 3.964571 3.495144 4.559703 3.913954 2.659837 1.202321 0.000000 3.947104 4.292718 7.038558 2.182755 1.086895 2.178312 3.495300 2.659270 2.169348 3.430266 2.855676 5.255875 4.273869 2.987755 5.546369 5.978741 6.538508 6.340616 6.412758 7.592513 7.272818 7.201690 0.000000 3.273162 2.505916 7.028476 2.199569 2.218832 1.083915 3.507722 2.611217 3.511153 2.110488 4.196255 4.465741 5.644476 4.058345 4.932283 5.611007 6.443632 6.161149 6.062350 7.773463 7.834353 8.061195 2.382354 0.000000 4.015426 5.372204 7.928079 2.135028 3.123673 3.527587 1.092047 2.698747 3.464285 4.256159 4.786614 5.262348 5.580068 5.862212 6.388482 5.300312 6.268257 6.902101 4.766351 6.999891 6.400034 6.098447 3.835416 4.313541 0.000000 3.338921 4.329971 7.688055 2.151218 3.468885 3.060835 1.091805 2.802139 4.067001 3.421345 5.314456 4.474079 6.241315 6.179018 5.787998 4.761529 5.957513 6.547726 4.197942 6.909489 6.651768 6.647271 4.316150 3.772835 1.758657 0.000000 2.436845 4.197086 6.297177 2.193856 2.800954 2.912170 1.085976 3.478386 2.752768 3.059800 3.922874 3.561416 4.624581 5.032048 4.741002 3.556461 4.566741 5.220437 3.167675 5.414708 5.029870 4.990471 3.827883 3.933614 1.753375 1.758125 0.000000 4.780030 4.785200 9.159029 2.159895 3.447612 3.011304 2.770562 1.091927 4.736306 4.123471 5.925093 6.108463 7.206055 6.343831 7.098600 6.821372 7.910649 8.127736 6.606445 9.020396 8.767837 8.711687 3.660205 2.974542 3.031416 2.620183 3.803655 0.000000 5.185137 5.679734 9.222919 2.153223 3.045385 3.444789 2.769232 1.091949 4.137290 4.768949 5.346806 6.604366 6.519511 5.930018 7.478147 7.098113 8.022275 8.285180 6.889813 8.960770 8.454575 8.184114 3.047047 3.623533 2.505738 3.181702 3.750702 1.763350 0.000000 4.911480 4.746938 8.863629 2.170822 2.698821 2.666481 3.466368 1.090911 4.136411 4.092177 5.121949 6.296709 6.518720 5.265512 6.953981 7.131274 8.017151 7.983792 7.230706 9.157365 8.881790 8.805881 2.398873 2.340310 3.715244 3.795831 4.334454 1.762691 1.761655 0.000000 3.079914 4.843550 5.619687 2.831403 2.201894 3.283442 2.755281 4.105136 1.086044 3.671832 2.079913 4.129733 2.644622 3.464736 4.668668 4.072904 4.498139 4.845734 4.266494 5.175093 4.538409 4.300873 2.976971 4.250629 2.936229 3.789329 2.248864 4.903555 4.189558 4.606483 0.000000 2.073464 2.580389 4.310664 4.889796 4.974637 4.058430 4.677973 6.176206 4.876901 2.643136 5.167272 1.093573 5.725060 5.539786 2.189786 2.149457 3.109285 3.179401 2.888246 4.505283 5.275917 6.084430 5.907815 4.705344 5.693988 4.593804 4.061945 6.218741 6.979709 6.604344 5.030185 0.000000 2.545483 2.872958 2.767023 4.978870 4.185269 3.833859 5.378909 6.311472 3.744460 2.803596 3.279918 2.199679 3.809236 3.117004 1.091790 3.184638 3.168565 2.144012 4.541513 4.529405 5.149028 5.874030 4.802529 4.362949 6.274696 5.831937 4.773719 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4.121119 5.153447 6.346704 6.558007 5.310890 6.970545 7.192475 8.064394 8.000262 7.306186 9.229089 9.032833 9.022867 2.413642 2.382010 3.753841 3.793643 4.337540 1.771739 1.769998 0.000000 3.088725 4.846383 5.493725 2.837266 2.201971 3.295785 2.753705 4.121122 1.086580 3.675666 2.084949 4.141847 2.656489 3.476972 4.580961 4.144086 4.511691 4.759209 4.442892 5.235777 4.651778 4.458484 2.988150 4.263130 2.886423 3.802289 2.272519 4.915987 4.201185 4.620123 0.000000 2.076963 2.545982 4.344323 4.926412 4.993160 4.057305 4.720991 6.218476 4.896515 2.631953 5.156230 1.091722 5.697839 5.499221 2.201867 2.166328 3.132341 3.201307 2.889662 4.542385 5.425639 6.300535 5.909739 4.687325 5.726919 4.687113 4.048361 6.258120 7.022456 6.637537 5.053636 0.000000 2.519823 2.910482 2.783073 4.909521 4.090910 3.796879 5.276387 6.268989 3.592284 2.797311 3.102157 2.190293 3.594902 2.984794 1.090983 3.184528 3.171386 2.148970 4.536389 4.536833 5.041992 5.692383 4.712063 4.354596 6.126494 5.792995 4.607697 6.761928 6.988922 6.366488 4.171142 2.931985 0.000000 3.277793 3.248661 2.784785 6.107886 5.579080 4.934139 6.279527 7.444668 5.199591 3.599368 4.832710 2.197948 5.148625 4.710568 1.092059 3.173895 3.156322 2.148704 4.530317 4.522394 5.479706 6.398133 6.271333 5.406629 7.225425 6.549766 5.555698 7.734611 8.254095 7.601708 5.632089 2.382298 1.763728 0.000000 4.310502 6.081984 4.350741 5.078303 4.109208 5.145239 4.985353 6.376868 2.619508 5.124517 2.167951 4.731194 1.092110 3.489287 4.572166 4.390970 4.027702 4.088371 5.064341 4.301921 3.431478 3.051011 4.657618 6.045805 5.095160 5.964165 4.255057 7.207075 6.446027 6.730199 2.325301 5.813497 4.192093 5.615029 0.000000 4.200376 5.563803 2.945356 5.673956 4.528852 5.240174 5.824262 7.041275 3.194643 4.895703 2.153039 4.244861 1.096395 2.813440 3.535999 4.187791 3.540891 2.992818 5.301139 4.049361 3.674071 3.766291 5.015960 6.010991 6.213835 6.705269 5.047711 7.830497 7.347245 7.228175 3.403347 5.309553 3.063768 4.430895 1.770653 0.000000 5.267440 6.557465 4.657456 5.838319 4.540998 5.664927 6.152865 6.989013 3.221287 5.763520 2.155793 5.676867 1.097149 2.804715 5.106861 5.665613 5.167688 4.738528 6.579715 5.537850 4.814590 4.478884 4.727962 6.348309 6.303115 7.172646 5.582441 7.931852 7.094442 7.075645 3.450122 6.743715 4.436618 6.006717 1.775850 1.757279 0.000000 3.876452 3.808338 5.403380 3.984329 2.617413 3.044000 5.078853 4.866535 2.675717 3.379970 2.178034 4.662420 3.492331 1.091023 4.197501 5.626732 5.796089 5.021419 6.611883 6.969663 6.901975 7.053361 2.443444 3.177110 5.671083 5.849928 4.933317 5.684235 5.454308 4.530059 3.753048 5.361919 3.151681 4.782097 4.328343 3.780727 3.836535 0.000000 5.091763 5.445637 5.451150 5.211722 3.716728 4.597953 6.139680 6.087657 3.193716 4.928108 2.151607 5.723752 2.859941 1.097266 5.028951 6.380971 6.219516 5.396979 7.427474 7.114003 6.801912 6.753724 3.436495 4.853658 6.516713 7.063632 5.883513 7.034609 6.433974 5.781828 4.100492 6.591365 3.994677 5.684265 3.842909 3.254352 2.686131 1.772805 0.000000 4.096977 4.361543 3.945036 5.204784 3.861754 4.255499 5.963203 6.341265 3.253621 4.045418 2.147691 4.375220 2.745132 1.096302 3.425789 5.141858 4.914030 3.880116 6.377548 5.957303 5.968035 6.219433 3.984415 4.611152 6.571130 6.754561 5.504012 7.123701 6.890602 6.167462 4.127479 5.203691 2.384104 3.985188 3.764077 2.570425 3.056274 1.771227 1.754919 0.000000 3.314711 4.795144 5.516863 5.497647 5.958836 5.364370 4.533810 6.753732 5.651742 4.357295 6.224238 2.831331 6.439792 7.102962 4.197273 2.128234 3.289500 4.361263 1.095480 4.020065 4.718308 5.511269 7.032176 6.234623 5.242800 4.313098 3.723025 6.676474 7.270161 7.521027 5.265407 2.687039 4.977493 4.680977 6.079247 6.208450 7.530877 7.140790 8.137308 7.007389 0.000000 2.736292 4.758214 5.445448 4.330115 4.748104 4.543498 3.207292 5.641840 4.305458 3.916570 5.043377 2.915512 5.253558 6.159195 4.232822 2.123874 3.211376 4.313619 1.094980 3.873382 4.024535 4.500148 5.832761 5.555314 3.746070 3.293035 2.258703 5.753518 5.983475 6.476038 3.720544 3.305927 4.708552 5.044416 4.742951 5.273569 6.315993 6.271037 7.111475 6.281491 1.756494 0.000000 3.988354 5.921803 5.137510 6.049497 6.284704 6.117624 4.961051 7.401329 5.586735 5.269978 6.030275 3.528491 5.850060 7.135974 4.569348 2.152437 2.739596 4.156709 1.090498 2.828315 3.255921 3.987198 7.358015 7.119620 5.406740 5.038420 3.972921 7.520880 7.723604 8.208586 4.971850 3.857672 5.301128 5.254588 5.271474 5.618106 6.877980 7.424631 8.062067 7.047622 1.781956 1.772162 0.000000 5.104843 6.907022 3.925072 7.574616 7.385186 7.386710 6.744266 9.047617 6.357837 6.403188 6.313036 4.224003 5.666363 7.283668 4.521522 2.805087 2.147334 3.424197 2.988241 1.094117 2.097391 3.204152 8.371307 8.366483 7.187508 7.041210 5.667223 9.340702 9.389081 9.711662 5.867402 4.731502 5.316946 5.085643 5.188731 5.096223 6.546398 7.828842 8.095539 6.926362 3.661552 3.798588 2.339229 0.000000 5.417218 7.012323 2.641967 7.997581 7.482518 7.598280 7.453586 9.514454 6.315821 6.603784 5.900693 4.453886 5.038507 6.657519 4.134567 3.384991 2.130235 2.689290 4.192541 1.094788 2.093898 3.200122 8.347272 8.511155 7.939415 7.916848 6.378104 9.949135 9.897588 10.021457 6.027504 5.118243 4.797754 4.624981 4.796553 4.227781 5.764610 7.348255 7.354911 6.118156 4.919843 4.923524 3.848926 1.760745 0.000000 6.167265 8.293406 5.440245 7.240298 6.716779 7.579995 6.538207 8.535382 5.324921 7.336719 5.207519 6.195201 4.053703 6.532145 6.306166 5.103559 4.507752 5.271124 5.246001 3.732394 2.269309 1.065882 7.433815 8.609001 6.421867 7.315281 5.649958 9.192672 8.440649 9.151896 4.558225 7.158348 6.405247 7.282527 3.091367 4.149146 4.440887 7.353618 6.890123 6.620441 6.326222 5.128930 4.799779 4.229117 4.223165 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6216,-1.0512,-.4138;-1.7596,-1.4188,-2.318;3.2505,.8012,-1.8414;-3.2524,-.2805,.9353;-2.6818,.973,.3443;-2.8651,-.2898,-.5495;-2.468,-1.0843,1.9542;-4.7505,-.3122,1.1887;-1.3439,1.5107,.721;-1.7259,-.9805,-1.1771;-.6102,2.3526,-.0192;.6054,-1.5065,-1.0479;.7234,2.8611,.4604;-1.0243,2.8322,-1.3846;1.1758,-.4702,-2.021;1.6271,-1.6216,.0632;2.671,-.7937,-.1394;2.4809,-.0323,-1.384;1.3962,-2.5497,1.2;3.8826,-.5934,.7349;3.625,.3463,1.8265;3.3896,1.1212,2.7167;-3.4148,1.7325,.0857;-3.6986,-.2431,-1.2396;-2.6937,-.7145,2.96;-2.7633,-2.1376,1.9121;-1.3932,-1.0301,1.8054;-5.1264,-1.3403,1.1622;-4.9731,.1035,2.1772;-5.3014,.2707,.446;-.9465,1.1946,1.6816;.4146,-2.4738,-1.5168;.5144,.3891,-2.1414;1.3685,-.8843,-3.013;.9713,2.4903,1.4572;1.5235,2.5551,-.2238;.7375,3.9578,.485;-1.9273,2.3438,-1.7539;-1.1992,3.9154,-1.3757;-.2205,2.6569,-2.1093;1.1638,-3.5532,.8271;.5259,-2.2208,1.7776;2.2531,-2.6061,1.872;4.2119,-1.5504,1.1505;4.7032,-.21,.12;3.186,1.8102,3.504; 0.4056909 0.2068405 0.1996435 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= 648 648 648 648 648 MxSgAt= 46 MxSgA2= 46. 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= 628 RedAO= T EigKep= 1.43D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.37D-07 NBFU= 627 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= 647 647 647 647 647 MxSgAt= 46 MxSgA2= 46. 1 -8.60764079e-01 -1.05850367e+00 1.83677564e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 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 1 1 1 1 1 0.000807458 0.009569935 -0.006881727 -0.000500995 -0.013185061 0.013444779 0.010616745 -0.012057767 -0.007536072 -0.002676270 0.005782673 -0.000473029 0.000588193 -0.000438088 -0.009113242 -0.001631461 -0.006838255 0.006848055 0.003493787 0.003513901 0.000828569 -0.004387968 0.000015037 -0.000098273 -0.000440323 0.002595827 -0.001227553 -0.009718464 0.004510744 -0.007673035 0.000789015 0.000004247 -0.001252086 0.007844618 -0.001134118 0.006142039 0.002925355 0.001495359 -0.001232356 -0.001236766 -0.003314440 0.001727675 -0.002322069 -0.005842743 0.000856636 -0.002107805 0.004202662 0.002963513 0.002502272 -0.002235775 -0.000749673 -0.006643937 0.009129312 0.004530852 0.000040872 0.003027225 0.001485906 0.003233401 0.001003533 -0.000594162 0.001103813 0.001389560 -0.001503583 -0.000767355 0.001912522 -0.002071503 0.000075425 -0.000367827 -0.000013560 0.001177193 -0.000326065 0.001069933 -0.000967424 0.001371775 -0.001564711 -0.000801915 0.000105103 0.002021229 0.001011204 -0.002327786 0.000553802 -0.000333367 0.000853844 0.002149413 0.000093724 0.001664968 -0.001635463 -0.000578672 -0.001512942 -0.000434628 0.000035257 0.000443078 0.000695488 -0.002066499 -0.000027665 -0.000705820 -0.000780784 0.001378393 -0.000319491 0.000724125 -0.000666812 0.000419787 0.000354813 0.001554884 0.000417897 0.001274700 -0.001083461 0.001510912 -0.000442589 -0.001303369 -0.002180247 -0.001251497 0.000187617 0.001008378 -0.000186579 -0.000399611 -0.002479976 0.001970565 -0.000859504 0.000699345 -0.001575440 -0.000525421 0.001527025 -0.001244203 -0.000071689 -0.001598013 0.001787823 0.000303948 -0.000680550 0.000186137 0.000993754 0.001343388 -0.000007829 -0.001790678 -0.000453073 0.000033715 -0.000700826 0.000227206 0.013444779 0.003557086 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.391776633954 -964.391778052873 -0.000001418919 -964.391778054034 -0.000000001161 -964.391778065869 -0.000000011835 -964.391778066535 -0.000000000665 -964.391778066624 -0.000000000089 -964.391778066745 -0.000000000121 -964.391778066745 0.000000000000 -964.391778066721 0.000000000024 -964.391778067 9 9.601257125887e+02 -6.018957662335e+03 2.207275963743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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) PT245487.600S Thu Sep 5 02:18:20 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 O O O 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 H H H H H 0.189482 -0.321364 -0.384665 0.102583 0.047974 -0.207059 -0.673956 -0.288533 -0.666434 -0.109187 0.837056 -0.112775 -0.734062 -0.770000 -0.392238 -0.020846 0.743681 -0.110148 -0.798265 -0.969297 1.289756 -0.999663 0.190697 0.187130 0.159936 0.163261 0.143540 0.159776 0.164229 0.152907 0.147178 0.226429 0.237080 0.229008 0.152702 0.163529 0.157320 0.160584 0.170281 0.161466 0.184987 0.218486 0.183722 0.223130 0.214198 0.196382 -0.00000 -19.17191 -19.12112 -19.11539 -10.30929 -10.26683 -10.24636 -10.21204 -10.20302 -10.19730 -10.19400 -10.18747 -10.18652 -10.18222 -10.17831 -10.17368 -10.17205 -10.16562 -10.15788 -10.15779 -10.15534 -10.15530 -10.15277 -1.11484 -1.05123 -1.02456 -0.88479 -0.87369 -0.80585 -0.80430 -0.76259 -0.74683 -0.73410 -0.70915 -0.69535 -0.68627 -0.68364 -0.67649 -0.63644 -0.58667 -0.56234 -0.55725 -0.54463 -0.52545 -0.51611 -0.49973 -0.49290 -0.48107 -0.47263 -0.46852 -0.46624 -0.46333 -0.45000 -0.44072 -0.43456 -0.42878 -0.42191 -0.42046 -0.41598 -0.40894 -0.40669 -0.39728 -0.39419 -0.38724 -0.38543 -0.38021 -0.37844 -0.36473 -0.36426 -0.35985 -0.35431 -0.34284 -0.32837 -0.31899 -0.30971 -0.29630 -0.28855 -0.28266 -0.27738 -0.26995 -0.26374 -0.23031 -0.06395 -0.02004 0.00120 0.01038 0.01265 0.01452 0.01761 0.02416 0.02554 0.03143 0.03516 0.03532 0.04119 0.04388 0.04774 0.05016 0.05473 0.05707 0.06085 0.06208 0.06336 0.06572 0.07428 0.07952 0.08182 0.08548 0.08760 0.09159 0.09269 0.09883 0.10118 0.10347 0.10570 0.10719 0.11441 0.11651 0.11901 0.12342 0.12493 0.13089 0.13398 0.13735 0.13831 0.14067 0.14472 0.14774 0.15453 0.15625 0.15864 0.16000 0.16531 0.16666 0.16735 0.16889 0.17404 0.17629 0.17922 0.18229 0.18286 0.18953 0.19022 0.19323 0.19433 0.19578 0.19880 0.20274 0.20488 0.20786 0.20913 0.21141 0.21234 0.21570 0.21938 0.22082 0.22318 0.22512 0.22767 0.23335 0.23481 0.23795 0.23861 0.24134 0.24283 0.24649 0.25174 0.25281 0.25429 0.25818 0.25859 0.26334 0.26677 0.26976 0.27215 0.27411 0.27908 0.28234 0.28413 0.29017 0.29198 0.29654 0.29998 0.30350 0.30593 0.31226 0.31474 0.31884 0.32113 0.32284 0.32972 0.33314 0.33673 0.33835 0.34582 0.34778 0.35039 0.35283 0.35669 0.36296 0.36546 0.37134 0.37436 0.37902 0.38346 0.38499 0.39077 0.39350 0.40922 0.41049 0.41404 0.41807 0.42152 0.42926 0.44048 0.44520 0.45403 0.45887 0.46103 0.46373 0.47034 0.48156 0.48627 0.48897 0.49398 0.49462 0.51151 0.52068 0.53406 0.53773 0.55027 0.55563 0.56058 0.56369 0.56775 0.57664 0.58157 0.58501 0.58633 0.59342 0.60197 0.60813 0.61395 0.62061 0.62341 0.62967 0.63168 0.63789 0.64065 0.64857 0.65227 0.65662 0.65805 0.66469 0.67209 0.67591 0.67943 0.68271 0.68826 0.68954 0.69229 0.69689 0.70126 0.70502 0.70770 0.71015 0.71091 0.71393 0.72406 0.72862 0.72991 0.73191 0.73441 0.73842 0.74999 0.75175 0.75594 0.75936 0.76548 0.77736 0.78005 0.78606 0.78705 0.79212 0.79845 0.80539 0.80892 0.81463 0.82515 0.82906 0.83020 0.84565 0.85715 0.85935 0.86664 0.87727 0.88750 0.88990 0.90690 0.91112 0.92223 0.93497 0.94301 0.94702 0.96267 0.97782 0.98647 1.00180 1.01016 1.01859 1.03226 1.03509 1.04455 1.06242 1.06610 1.07603 1.08820 1.09977 1.10484 1.11140 1.12384 1.12736 1.14080 1.16715 1.17243 1.18069 1.19546 1.19825 1.20711 1.22544 1.23110 1.23682 1.24014 1.25014 1.25648 1.26735 1.27716 1.28893 1.29169 1.30125 1.30816 1.31974 1.32556 1.34748 1.35918 1.36878 1.37866 1.38738 1.39774 1.40001 1.41018 1.42831 1.43287 1.44074 1.44984 1.46541 1.47844 1.48245 1.48410 1.48624 1.48733 1.49331 1.49814 1.51262 1.51635 1.52781 1.52948 1.54580 1.54944 1.56052 1.56335 1.56823 1.57362 1.58559 1.58743 1.59590 1.60369 1.60630 1.61226 1.62034 1.63356 1.63496 1.64274 1.65072 1.65336 1.65664 1.66077 1.66479 1.68154 1.68421 1.68924 1.69500 1.69783 1.70520 1.71368 1.72498 1.72852 1.73589 1.73690 1.73986 1.76097 1.76309 1.76926 1.77073 1.77634 1.78625 1.78988 1.80660 1.81117 1.81682 1.82513 1.84189 1.84630 1.86221 1.86677 1.87633 1.88850 1.89214 1.90373 1.91393 1.91441 1.92045 1.93771 1.94707 1.94973 1.95615 1.96469 1.99247 1.99434 2.00629 2.00691 2.02216 2.03535 2.05085 2.05667 2.06968 2.07509 2.07883 2.08677 2.09641 2.11361 2.11823 2.12151 2.14056 2.15776 2.16493 2.17341 2.18154 2.19285 2.20059 2.21502 2.22179 2.23828 2.24928 2.25958 2.26958 2.28405 2.31074 2.32759 2.33652 2.35045 2.35868 2.38613 2.38930 2.40405 2.43566 2.45379 2.46283 2.47784 2.48269 2.49203 2.50036 2.50413 2.51027 2.52211 2.52364 2.53246 2.53771 2.54747 2.55332 2.55772 2.56324 2.57603 2.58069 2.58863 2.59573 2.61203 2.61689 2.62249 2.63611 2.63855 2.64673 2.65338 2.66214 2.67151 2.67590 2.68238 2.68514 2.69207 2.70801 2.71816 2.72916 2.73258 2.74608 2.74849 2.75764 2.76942 2.77411 2.78976 2.80566 2.80882 2.83326 2.83820 2.84777 2.85123 2.87105 2.87404 2.87998 2.88676 2.88877 2.89386 2.89515 2.90273 2.91437 2.92864 2.95756 2.95772 2.97228 2.98505 2.99826 3.01053 3.01793 3.02301 3.03334 3.03722 3.04171 3.07400 3.08089 3.09254 3.12812 3.13749 3.15054 3.16601 3.17313 3.19559 3.19760 3.22486 3.23087 3.23901 3.24493 3.26799 3.29816 3.30711 3.32182 3.33693 3.35936 3.36702 3.37065 3.37661 3.48289 3.50026 3.52884 3.55149 3.59311 3.60857 3.63673 3.68645 3.69499 3.74398 3.77666 3.78531 3.80187 3.81365 3.82018 3.82511 3.84789 3.85164 3.85627 3.86063 3.87910 3.88721 3.90926 3.96858 4.07092 4.08198 4.11342 4.15284 4.18162 4.23466 4.27722 4.29884 4.31253 4.35190 4.40605 4.53929 4.57388 4.62721 5.10311 5.12747 5.17015 5.23357 5.24547 5.44716 5.66392 5.78375 5.90042 23.56745 23.67497 23.74230 23.82484 23.83529 23.86988 23.88490 23.89748 23.91665 23.95513 23.96683 23.97193 23.99285 24.00431 24.01085 24.01997 24.22164 24.28459 25.13580 49.95761 50.02944 50.03499 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 O O O 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 H H H H H 0.169003 -0.324056 -0.380857 0.137027 0.069483 -0.228556 -0.680595 -0.290670 -0.722071 -0.120502 0.890694 -0.137329 -0.741082 -0.773389 -0.389963 0.083283 0.703759 -0.175599 -0.702112 -0.710370 1.107230 -1.107926 0.191371 0.188201 0.161273 0.162522 0.144612 0.161000 0.165241 0.154048 0.149502 0.224871 0.235318 0.228984 0.152383 0.167167 0.157800 0.160553 0.167958 0.164451 0.193095 0.195799 0.175571 0.210785 0.211616 0.200478 -0.00000 -8.91467963e-01 -1.03297328e+00 1.86287933e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2659 -2.6256 4.7350 5.8692 -138.1642 -126.4784 -142.0778 -16.7782 0.2860 -2.6872 -2.5907 9.0950 -6.5043 -16.7782 0.2860 -2.6872 -87.3684 -20.2770 31.3570 12.3040 -38.8706 33.7201 0.2890 12.4220 11.0123 32.8515 -5263.8315 -1930.4915 -1763.2335 -188.2404 27.4682 -21.2782 -17.1197 -34.4054 44.2622 -1218.2412 -1287.7387 -623.7907 4.6263 25.2922 -30.3785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.3917781 1.256E-9 1.987E-6 -2.0019377,-1.6528563,3.6547939,4.9482308,11.4051355,5.607263 C01 [X(C19H24O3)] -0.9115025 2.107227 0.2466293 0.000001351 -0.000000433 0.000005196 0.000001048 0.000000099 0.000002516 -0.000000195 0.000000032 -0.000000227 0.000002776 -0.000000257 -0.000002944 -0.000001527 0.000000880 0.000008588 -0.000003472 0.000000734 -0.000000455 -0.000000195 0.000001647 -0.000001279 0.000001075 -0.000000148 0.000003590 0.000001193 -0.000001945 -0.000000500 0.000002341 0.000001889 -0.000001214 -0.000000599 -0.000001604 -0.000000044 -0.000004089 0.000002351 -0.000007992 -0.000002567 -0.000002150 -0.000001194 -0.000000847 -0.000000509 0.000002288 0.000004281 -0.000001358 0.000005269 0.000003034 0.000001160 0.000001809 -0.000000995 -0.000002222 -0.000001755 0.000000856 -0.000000288 0.000000496 -0.000001155 0.000000259 -0.000004112 0.000003667 -0.000000870 -0.000002760 -0.000002494 0.000000280 -0.000002733 0.000000142 -0.000000041 -0.000002616 -0.000000242 -0.000000197 0.000000166 0.000000117 -0.000000113 0.000002240 -0.000000853 0.000000033 -0.000000049 0.000000755 0.000000793 0.000000315 0.000000898 -0.000000044 0.000000847 -0.000000405 0.000000357 0.000001524 -0.000000371 -0.000000143 0.000001160 -0.000000123 0.000000249 0.000001921 -0.000001505 -0.000000654 -0.000000882 0.000002860 0.000002145 0.000000767 -0.000001270 0.000002689 -0.000000168 -0.000000024 0.000000462 -0.000000359 -0.000000652 -0.000001000 -0.000000929 -0.000001322 -0.000000766 -0.000000252 -0.000001400 -0.000001997 0.000000167 -0.000000597 -0.000001072 0.000002221 -0.000000659 -0.000001689 0.000001752 -0.000000646 -0.000001414 0.000002016 0.000002218 0.000002443 -0.000001466 0.000000106 0.000001134 -0.000001975 0.000000570 0.000002010 -0.000001860 0.000000475 0.000000981 -0.000002658 -0.000000009 0.000000726 -0.000001258 -0.000001552 -0.000002441 -0.000003166 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6509,.0344,1.1003;-1.7724,-1.5972,2.1661;3.2394,-1.9537,-.0722;-3.2917,.9633,-.1238;-2.7121,-.055,-1.0584;-2.8909,-.4024,.4498;-2.5191,2.2189,.2309;-4.7922,1.1952,-.1898;-1.3762,.1014,-1.7001;-1.748,-.7088,1.3264;-.6333,-.8966,-2.1973;.5806,-.3668,1.7618;.6972,-.6339,-2.8513;-1.0335,-2.3456,-2.1206;1.1628,-1.6557,1.1735;1.5917,.7142,1.4442;2.6398,.2217,.7549;2.4633,-1.2208,.5249;1.3476,2.1165,1.8698;3.8439,.9654,.2359;3.579,1.6145,-1.0485;3.3376,2.1404,-2.1037;-3.4406,-.5903,-1.6616;-3.7178,-1.0663,.67;-2.7529,3.0059,-.4939;-2.817,2.5782,1.2211;-1.4428,2.071,.2365;-5.1708,1.5586,.7713;-5.0227,1.9488,-.9503;-5.3346,.2812,-.4455;-.9885,1.1138,-1.7739;.3912,-.4338,2.8348;.5051,-2.1004,.4253;1.3635,-2.4133,1.9339;.9349,.4314,-2.8881;1.5028,-1.1424,-2.3085;.7143,-1.0286,-3.8748;-1.9345,-2.5098,-1.5277;-1.2054,-2.7515,-3.1255;-.2236,-2.9412,-1.6833;1.1158,2.1516,2.9398;.4731,2.517,1.3465;2.1982,2.7676,1.6654;4.1666,1.7173,.9623;4.6712,.2587,.1148;3.1288,2.604,-3.0405; Gaussian 16 GINC-CIBELES03 ALCAMI Optimization Prallethrin_RS CONF11 octanol EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6509,.0344,1.1003;-1.7724,-1.5972,2.1661;3.2394,-1.9537,-.0722;-3.2917,.9633,-.1238;-2.7121,-.055,-1.0584;-2.8909,-.4024,.4498;-2.5191,2.2189,.2309;-4.7922,1.1952,-.1898;-1.3762,.1014,-1.7001;-1.748,-.7088,1.3264;-.6333,-.8966,-2.1973;.5806,-.3668,1.7618;.6972,-.6339,-2.8513;-1.0335,-2.3456,-2.1206;1.1628,-1.6557,1.1735;1.5917,.7142,1.4442;2.6398,.2217,.7549;2.4633,-1.2208,.5249;1.3476,2.1165,1.8698;3.8439,.9654,.2359;3.579,1.6145,-1.0485;3.3376,2.1404,-2.1037;-3.4406,-.5903,-1.6616;-3.7178,-1.0663,.67;-2.7529,3.0059,-.4939;-2.817,2.5782,1.2211;-1.4428,2.071,.2365;-5.1708,1.5586,.7713;-5.0227,1.9488,-.9503;-5.3346,.2812,-.4455;-.9885,1.1138,-1.7739;.3912,-.4338,2.8348;.5051,-2.1004,.4253;1.3635,-2.4133,1.9339;.9349,.4314,-2.8881;1.5028,-1.1424,-2.3085;.7143,-1.0286,-3.8748;-1.9345,-2.5098,-1.5277;-1.2054,-2.7515,-3.1255;-.2236,-2.9412,-1.6833;1.1158,2.1516,2.9398;.4731,2.517,1.3465;2.1982,2.7676,1.6654;4.1666,1.7173,.9623;4.6712,.2587,.1148;3.1288,2.604,-3.0405; Optimization Prallethrin_RS CONF11 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3443 1.4543 1.2226 1.2232 1.4987 1.5345 1.5164 1.5197 1.5579 1.4903 1.0868 1.4726 1.0831 1.0951 1.0947 1.0864 1.095 1.0952 1.0931 1.3398 1.0866 1.5056 1.5052 1.5317 1.5139 1.0917 1.0921 1.0964 1.0971 1.091 1.0973 1.0963 1.5169 1.091 1.0921 1.3476 1.4856 1.4714 1.5075 1.0955 1.095 1.0905 1.4632 1.0941 1.0948 1.2034 1.0659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 117.52 120.7561 117.2872 121.093 114.2032 112.758 122.9482 114.9337 122.8928 110.5206 114.4294 127.6206 114.9624 122.2526 114.9057 110.1196 109.3612 110.1608 113.1567 107.7403 108.227 108.0331 110.7298 110.0579 111.8673 107.958 108.1355 107.9623 125.3594 116.5419 118.0955 122.2451 114.7219 122.9912 121.4165 123.4155 115.1517 112.2928 105.8544 108.4903 105.4507 113.0622 111.4598 112.16 110.6932 110.8677 108.0101 108.4196 106.4733 113.0864 110.5554 110.3015 108.2174 108.1464 106.2658 104.4114 112.1645 112.7203 109.9056 109.8209 107.7868 111.4532 120.2776 128.2625 110.1809 128.0966 121.7148 125.5199 125.9899 108.4838 110.1695 109.8521 112.4397 106.6207 109.2093 108.364 112.1161 110.245 108.8577 109.3491 109.0318 107.1038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 178.8353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2686 180.2229 180.1578 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 8.2082 -169.5053 71.108 -174.3254 -54.5905 -0.7412 -148.3923 143.6976 -3.9536 -2.5289 144.3781 -142.5561 4.3509 89.1928 -152.5738 -31.5294 162.7339 -79.0327 42.0116 -56.7174 61.516 -177.4396 153.5569 -87.1597 32.8595 84.1143 -156.6023 -36.5831 -59.261 60.0224 -179.9584 -5.0709 -142.9239 135.1016 -2.7515 158.5977 -22.0711 85.1851 -95.4836 -53.6048 125.7264 -33.9249 148.3806 38.294 -139.4005 177.8892 0.1947 178.8627 -2.678 -0.4591 178.0002 -1.8857 118.8255 -123.2439 179.535 -59.7538 58.1768 -6.1244 115.3951 -127.3677 172.423 -66.0575 51.1797 113.5479 -5.4164 -127.2987 -1.2647 -120.229 117.8887 -123.2847 117.7511 -4.1312 -118.4726 60.6663 0.7118 179.8508 123.76 -57.101 -179.4667 1.4162 -58.9809 121.902 59.4345 -119.6825 0.1951 179.1885 -178.8579 0.1356 52.165 -65.0027 174.2332 -128.8556 113.9767 -6.7875 179.8419 -1.0463 0.7731 179.8849 -83.2032 38.8746 156.0824 95.6862 -142.236 -25.0281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00094 0.00102 0.00145 0.00162 0.00248 0.00268 0.00377 0.00485 0.00853 0.01252 0.01517 0.01565 0.01740 0.01939 0.02013 0.02136 0.02250 0.02572 0.03083 0.03347 0.03651 0.03852 0.04034 0.04164 0.04317 0.04349 0.04442 0.04492 0.04563 0.04572 0.04683 0.05305 0.05466 0.05535 0.05591 0.05721 0.05776 0.05889 0.06001 0.06108 0.06268 0.06412 0.06583 0.06768 0.08119 0.08504 0.08991 0.09409 0.09479 0.10783 0.11924 0.12064 0.12096 0.12129 0.12391 0.12564 0.13205 0.13602 0.13795 0.13855 0.14047 0.14170 0.14245 0.14354 0.14552 0.14676 0.14865 0.15573 0.15962 0.16567 0.17001 0.17363 0.17523 0.17777 0.18468 0.19527 0.19933 0.20558 0.20819 0.20940 0.21781 0.23032 0.23375 0.24025 0.24376 0.25937 0.26525 0.28144 0.29192 0.30706 0.31126 0.31638 0.31785 0.31860 0.31951 0.32206 0.32349 0.32437 0.32629 0.32721 0.32846 0.32881 0.32967 0.33029 0.33155 0.33281 0.33450 0.33576 0.33724 0.33890 0.33955 0.33991 0.34251 0.34434 0.34468 0.34580 0.34650 0.34743 0.35035 0.35190 0.35498 0.35713 0.40319 0.40467 0.47234 0.54406 0.60646 0.66538 0.76865 0.78388 1.08009 Angle between quadratic step and forces= 77.03 degrees. 1 2 0.00062931 0.00000020 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.54032 2.74817 2.31047 2.31143 2.83222 2.89979 2.86558 2.87181 2.94408 2.81617 2.05369 2.78284 2.04678 2.06945 2.06865 2.05301 2.06923 2.06970 2.06570 2.53190 2.05334 2.84519 2.84441 2.89457 2.86081 2.06305 2.06379 2.07189 2.07331 2.06174 2.07353 2.07171 2.86650 2.06166 2.06369 2.54667 2.80739 2.78048 2.84871 2.07016 2.06921 2.06074 2.76513 2.06758 2.06885 2.27416 2.01422 2.05111 2.10759 2.04705 2.11347 1.99322 1.96800 2.14585 2.00597 2.14488 1.92895 1.99717 2.22740 2.00647 2.13371 2.00548 1.92195 1.90871 1.92267 1.97496 1.88042 1.88892 1.88553 1.93260 1.92087 1.95245 1.88422 1.88732 1.88430 2.18793 2.03404 2.06116 2.13358 2.00228 2.14660 2.11912 2.15401 2.00978 1.95988 1.84751 1.89351 1.84046 1.97331 1.94534 1.95756 1.93196 1.93501 1.88513 1.89228 1.85831 1.97373 1.92956 1.92512 1.88875 1.88751 1.85469 1.82232 1.95764 1.96734 1.91821 1.91674 1.88123 1.94523 2.09924 2.23860 1.92302 2.23571 2.12432 2.19074 2.19894 1.89340 1.92282 1.91728 1.96244 1.86088 1.90606 1.89131 1.95680 1.92414 1.89993 1.90850 1.90296 1.86931 3.12127 3.14628 3.14548 3.14435 0.14326 -2.95843 1.24107 -3.04255 -0.95278 -0.01294 -2.58993 2.50800 -0.06900 -0.04414 2.51987 -2.48807 0.07594 1.55671 -2.66292 -0.55029 2.84024 -1.37938 0.73324 -0.98991 1.07366 -3.09691 2.68007 -1.52122 0.57351 1.46807 -2.73323 -0.63850 -1.03430 1.04759 -3.14087 -0.08850 -2.49449 2.35797 -0.04802 2.76805 -0.38521 1.48676 -1.66650 -0.93558 2.19434 -0.59210 2.58973 0.66836 -2.43300 3.10475 0.00340 3.12174 -0.04674 -0.00801 3.10669 -0.03291 2.07390 -2.15101 3.13348 -1.04290 1.01538 -0.10689 2.01402 -2.22299 3.00935 -1.15292 0.89325 1.98178 -0.09453 -2.22178 -0.02207 -2.09839 2.05755 -2.15172 2.05514 -0.07210 -2.06774 1.05883 0.01242 3.13899 2.16002 -0.99660 -3.13229 0.02472 -1.02941 2.12759 1.03733 -2.08885 0.00340 3.12743 -3.12166 0.00237 0.91045 -1.13451 3.04094 -2.24895 1.98927 -0.11846 3.13883 -0.01826 0.01349 3.13958 -1.45217 0.67849 2.72415 1.67004 -2.48249 -0.43682 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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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0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00006 -0.00000 0.00001 -0.00004 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00009 0.00007 -0.00006 0.00008 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00006 -0.00002 0.00004 0.00002 -0.00002 -0.00004 -0.00016 -0.00010 -0.00014 -0.00002 0.00002 0.00001 0.00005 0.00002 -0.00001 0.00005 0.00002 0.00011 0.00011 0.00010 0.00010 0.00010 0.00009 0.00007 0.00007 0.00006 -0.00010 -0.00010 -0.00010 -0.00009 -0.00008 -0.00009 -0.00006 -0.00006 -0.00006 0.00003 0.00001 0.00002 0.00001 -0.00015 -0.00017 -0.00017 -0.00019 -0.00018 -0.00021 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00006 0.00005 -0.00019 -0.00021 -0.00021 -0.00018 -0.00020 -0.00019 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00042 0.00055 0.00055 0.00033 0.00045 0.00046 0.00042 0.00055 0.00055 -0.00036 -0.00029 -0.00028 -0.00021 -0.00036 -0.00029 -0.00024 -0.00028 -0.00038 -0.00042 -0.00037 -0.00041 0.00010 0.00011 0.00003 0.00005 0.00011 0.00011 0.00009 0.00019 0.00019 0.00017 0.00008 0.00012 0.00007 0.00011 -0.00057 -0.00056 -0.00056 -0.00055 -0.00054 -0.00054 -0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00006 -0.00000 0.00001 -0.00004 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00009 0.00007 -0.00006 0.00008 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00006 -0.00002 0.00004 0.00002 -0.00002 -0.00004 -0.00016 -0.00010 -0.00014 -0.00002 0.00002 0.00001 0.00005 0.00002 -0.00001 0.00005 0.00002 0.00011 0.00011 0.00010 0.00010 0.00010 0.00009 0.00007 0.00007 0.00006 -0.00010 -0.00010 -0.00010 -0.00009 -0.00008 -0.00009 -0.00006 -0.00006 -0.00006 0.00003 0.00001 0.00002 0.00001 -0.00015 -0.00017 -0.00017 -0.00019 -0.00018 -0.00021 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00006 0.00005 -0.00019 -0.00021 -0.00021 -0.00018 -0.00020 -0.00019 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00042 0.00055 0.00055 0.00033 0.00045 0.00046 0.00042 0.00055 0.00055 -0.00036 -0.00029 -0.00028 -0.00021 -0.00036 -0.00029 -0.00024 -0.00028 -0.00038 -0.00042 -0.00037 -0.00041 0.00010 0.00011 0.00003 0.00005 0.00011 0.00011 0.00009 0.00019 0.00019 0.00017 0.00008 0.00012 0.00007 0.00011 -0.00057 -0.00056 -0.00056 -0.00055 -0.00054 -0.00054 2.54032 2.74814 2.31047 2.31144 2.83221 2.89979 2.86558 2.87181 2.94405 2.81619 2.05369 2.78285 2.04678 2.06945 2.06865 2.05301 2.06923 2.06970 2.06570 2.53190 2.05334 2.84519 2.84441 2.89457 2.86081 2.06306 2.06379 2.07189 2.07331 2.06174 2.07353 2.07171 2.86649 2.06167 2.06368 2.54667 2.80739 2.78048 2.84872 2.07016 2.06921 2.06074 2.76513 2.06758 2.06885 2.27416 2.01422 2.05110 2.10760 2.04706 2.11347 1.99321 1.96799 2.14586 2.00597 2.14490 1.92897 1.99715 2.22739 2.00648 2.13372 2.00549 1.92194 1.90871 1.92267 1.97495 1.88042 1.88893 1.88553 1.93260 1.92088 1.95245 1.88422 1.88732 1.88429 2.18795 2.03403 2.06116 2.13357 2.00229 2.14659 2.11911 2.15401 2.00978 1.95992 1.84757 1.89351 1.84047 1.97327 1.94528 1.95756 1.93195 1.93502 1.88513 1.89228 1.85831 1.97373 1.92954 1.92514 1.88875 1.88751 1.85468 1.82232 1.95755 1.96742 1.91815 1.91681 1.88124 1.94522 2.09922 2.23863 1.92302 2.23572 2.12431 2.19074 2.19893 1.89340 1.92282 1.91729 1.96246 1.86088 1.90604 1.89131 1.95679 1.92415 1.89993 1.90850 1.90296 1.86931 3.12132 3.14626 3.14552 3.14437 0.14325 -2.95846 1.24091 -3.04265 -0.95293 -0.01296 -2.58992 2.50801 -0.06895 -0.04412 2.51987 -2.48803 0.07596 1.55682 -2.66281 -0.55019 2.84034 -1.37928 0.73334 -0.98984 1.07373 -3.09684 2.67997 -1.52132 0.57341 1.46799 -2.73331 -0.63858 -1.03436 1.04753 -3.14093 -0.08848 -2.49448 2.35799 -0.04801 2.76791 -0.38539 1.48660 -1.66670 -0.93576 2.19413 -0.59210 2.58972 0.66837 -2.43301 3.10478 0.00341 3.12178 -0.04672 -0.00795 3.10674 -0.03310 2.07368 -2.15122 3.13330 -1.04310 1.01519 -0.10690 2.01401 -2.22301 3.00933 -1.15295 0.89322 1.98221 -0.09399 -2.22123 -0.02175 -2.09794 2.05800 -2.15130 2.05569 -0.07155 -2.06810 1.05853 0.01215 3.13878 2.15966 -0.99689 -3.13253 0.02443 -1.02979 2.12717 1.03696 -2.08927 0.00350 3.12754 -3.12163 0.00241 0.91056 -1.13440 3.04104 -2.24877 1.98946 -0.11830 3.13892 -0.01814 0.01356 3.13969 -1.45274 0.67793 2.72360 1.66949 -2.48303 -0.43736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.003971 0.000629 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.082792e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1887.2164173063 46 46 46 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 -0.0549417384 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.248508 0.000000 4.523494 5.500523 0.000000 3.055362 3.756028 7.153122 0.000000 2.986098 3.695791 6.324438 1.498745 0.000000 2.373074 2.371548 6.345010 1.534500 1.557938 0.000000 3.003044 4.343426 7.117811 1.516402 2.621099 2.656603 0.000000 4.490196 4.739849 8.627612 1.519694 2.577610 2.564422 2.528213 0.000000 2.893598 4.241422 5.308253 2.626143 1.490255 2.677639 3.085223 3.891810 0.000000 1.344278 1.222648 5.327286 2.698537 2.654135 1.472616 3.219714 3.897573 3.155056 0.000000 3.426620 4.563810 4.542210 3.850424 2.515347 3.513960 4.377061 5.069721 1.339826 3.700638 0.000000 1.454267 2.685875 3.598793 4.507642 4.346514 3.711238 4.317095 5.925726 4.004052 2.393442 4.174754 0.000000 4.228372 5.674610 3.990969 5.089363 3.895267 4.881042 5.289866 6.368874 2.482945 4.841243 1.505612 4.622209 0.000000 4.023102 4.413909 4.754691 4.476092 3.031992 3.719237 5.345206 5.512993 2.506388 3.882239 1.505198 4.646901 2.541430 0.000000 2.480147 3.099073 2.439870 5.327703 4.749580 4.304243 5.427452 6.741462 4.217977 3.064715 3.894204 1.531742 4.178456 4.018831 0.000000 2.368465 4.145007 3.483174 5.135024 5.037620 4.725367 4.542564 6.607183 4.366993 3.632128 4.561378 1.513876 4.590050 5.381637 2.423549 0.000000 3.314026 4.976656 2.403375 6.041900 5.657502 5.574073 5.556734 7.554708 4.708460 4.521576 4.547450 2.366493 4.184503 5.324688 2.425086 1.347638 0.000000 3.406569 4.558098 1.223158 6.189590 5.536316 5.416834 6.061543 7.680446 4.630405 4.317305 4.135781 2.409091 3.855140 4.526729 1.516885 2.312827 1.471367 0.000000 2.986834 4.859410 4.890489 5.179554 5.456280 5.130884 4.200943 6.541208 4.921755 4.226148 5.435431 2.601290 5.502335 6.442275 3.840320 1.485604 2.550051 3.767094 0.000000 4.670870 6.468051 2.996978 7.144653 6.759987 6.875555 6.485250 8.649570 5.634159 5.938113 5.425179 3.840878 4.689305 6.348565 3.864902 2.568166 1.507475 2.601811 3.197782 0.000000 5.000589 7.020411 3.714987 6.963149 6.508848 6.940552 6.260037 8.425494 5.221868 6.278089 5.036726 4.562179 4.075523 6.173042 4.633501 3.312594 2.464644 3.429262 3.707686 1.463244 0.000000 5.532539 7.636294 4.571482 7.018077 6.520066 7.195790 6.305313 8.405325 5.151723 6.763626 4.999963 5.369249 3.902167 6.263384 5.466236 4.203541 3.512858 4.355683 4.443986 2.666539 1.203435 0.000000 3.975017 4.295080 7.000500 2.191023 1.086764 2.189806 3.510333 2.679779 2.177503 3.436141 2.874297 5.285698 4.305637 3.014246 5.510313 6.055700 6.593121 6.327213 6.536365 7.686595 7.383161 7.320900 0.000000 3.286765 2.510945 7.052784 2.220505 2.240875 1.083108 3.524539 2.647170 3.530433 2.106898 4.214847 4.489700 5.663834 4.078017 4.941811 5.653385 6.487302 6.184741 6.101500 7.841924 7.961356 8.231347 2.395765 0.000000 3.973630 5.406042 7.789959 2.144713 3.112796 3.539233 1.095104 2.744075 3.433122 4.257060 4.756444 5.251165 5.541538 5.851587 6.312125 5.280470 6.196126 6.790552 4.815804 6.943570 6.506578 6.358809 3.843109 4.343784 0.000000 3.343246 4.406557 7.674026 2.154541 3.484332 3.079658 1.094682 2.793644 4.091867 3.458063 5.341152 4.528618 6.265056 6.212186 5.810873 4.791718 5.962076 6.542029 4.240032 6.923764 6.854738 7.008890 4.328748 3.794366 1.768653 0.000000 2.349703 4.157841 6.181998 2.185281 2.794254 2.874047 1.086408 3.488120 2.763007 3.001417 3.922435 3.516137 4.629319 5.022940 4.642760 3.536614 4.511776 5.116338 3.233586 5.401044 5.203619 5.322932 3.831005 3.899518 1.767425 1.764916 0.000000 4.781304 4.842848 9.153103 2.164830 3.463584 3.024397 2.785620 1.094989 4.757083 4.143057 5.952259 6.145409 7.236254 6.381464 7.113889 6.848142 7.924156 8.128020 6.633827 9.050008 8.937156 8.999810 3.678367 3.001856 3.088972 2.604290 3.800849 0.000000 5.194490 5.731522 9.179508 2.156551 3.060344 3.468888 2.781393 1.095238 4.155955 4.792731 5.377564 6.641811 6.557557 5.977075 7.467469 7.141995 8.037661 8.262124 6.968629 8.999446 8.608702 8.441644 3.075127 3.663165 2.545160 3.158498 3.773465 1.771458 0.000000 4.938358 4.799783 8.868340 2.177579 2.714012 2.690841 3.484117 1.093123 4.156292 4.121119 5.153447 6.346704 6.558007 5.310890 6.970545 7.192475 8.064394 8.000262 7.306186 9.229089 9.032833 9.022867 2.413642 2.382010 3.753841 3.793643 4.337540 1.771739 1.769998 0.000000 3.088725 4.846383 5.493725 2.837266 2.201971 3.295785 2.753705 4.121122 1.086580 3.675666 2.084949 4.141847 2.656489 3.476972 4.580961 4.144086 4.511691 4.759209 4.442892 5.235777 4.651778 4.458484 2.988150 4.263130 2.886423 3.802289 2.272519 4.915987 4.201185 4.620123 0.000000 2.076963 2.545982 4.344323 4.926412 4.993160 4.057305 4.720991 6.218476 4.896515 2.631953 5.156230 1.091722 5.697839 5.499221 2.201867 2.166328 3.132341 3.201307 2.889662 4.542385 5.425639 6.300535 5.909739 4.687325 5.726919 4.687113 4.048361 6.258120 7.022456 6.637537 5.053636 0.000000 2.519823 2.910482 2.783073 4.909521 4.090910 3.796879 5.276387 6.268989 3.592284 2.797311 3.102157 2.190293 3.594902 2.984794 1.090983 3.184528 3.171386 2.148970 4.536389 4.536833 5.041992 5.692383 4.712063 4.354596 6.126494 5.792995 4.607697 6.761928 6.988922 6.366488 4.171142 2.931985 0.000000 3.277793 3.248661 2.784785 6.107886 5.579080 4.934139 6.279527 7.444668 5.199591 3.599368 4.832710 2.197948 5.148625 4.710568 1.092059 3.173895 3.156322 2.148704 4.530317 4.522394 5.479706 6.398133 6.271333 5.406629 7.225425 6.549766 5.555698 7.734611 8.254095 7.601708 5.632089 2.382298 1.763728 0.000000 4.310502 6.081984 4.350741 5.078303 4.109208 5.145239 4.985353 6.376868 2.619508 5.124517 2.167951 4.731194 1.092110 3.489287 4.572166 4.390970 4.027702 4.088371 5.064341 4.301921 3.431478 3.051011 4.657618 6.045805 5.095160 5.964165 4.255057 7.207075 6.446027 6.730199 2.325301 5.813497 4.192093 5.615029 0.000000 4.200376 5.563803 2.945356 5.673956 4.528852 5.240174 5.824262 7.041275 3.194643 4.895703 2.153039 4.244861 1.096395 2.813440 3.535999 4.187791 3.540891 2.992818 5.301139 4.049361 3.674071 3.766291 5.015960 6.010991 6.213835 6.705269 5.047711 7.830497 7.347245 7.228175 3.403347 5.309553 3.063768 4.430895 1.770653 0.000000 5.267440 6.557465 4.657456 5.838319 4.540998 5.664927 6.152865 6.989013 3.221287 5.763520 2.155793 5.676867 1.097149 2.804715 5.106861 5.665613 5.167688 4.738528 6.579715 5.537850 4.814590 4.478884 4.727962 6.348309 6.303115 7.172646 5.582441 7.931852 7.094442 7.075645 3.450122 6.743715 4.436618 6.006717 1.775850 1.757279 0.000000 3.876452 3.808338 5.403380 3.984329 2.617413 3.044000 5.078853 4.866535 2.675717 3.379970 2.178034 4.662420 3.492331 1.091023 4.197501 5.626732 5.796089 5.021419 6.611883 6.969663 6.901975 7.053361 2.443444 3.177110 5.671083 5.849928 4.933317 5.684235 5.454308 4.530059 3.753048 5.361919 3.151681 4.782097 4.328343 3.780727 3.836535 0.000000 5.091763 5.445637 5.451150 5.211722 3.716728 4.597953 6.139680 6.087657 3.193716 4.928108 2.151607 5.723752 2.859941 1.097266 5.028951 6.380971 6.219516 5.396979 7.427474 7.114003 6.801912 6.753724 3.436495 4.853658 6.516713 7.063632 5.883513 7.034609 6.433974 5.781828 4.100492 6.591365 3.994677 5.684265 3.842909 3.254352 2.686131 1.772805 0.000000 4.096977 4.361543 3.945036 5.204784 3.861754 4.255499 5.963203 6.341265 3.253621 4.045418 2.147691 4.375220 2.745132 1.096302 3.425789 5.141858 4.914030 3.880116 6.377548 5.957303 5.968035 6.219433 3.984415 4.611152 6.571130 6.754561 5.504012 7.123701 6.890602 6.167462 4.127479 5.203691 2.384104 3.985188 3.764077 2.570425 3.056274 1.771227 1.754919 0.000000 3.314711 4.795144 5.516863 5.497647 5.958836 5.364370 4.533810 6.753732 5.651742 4.357295 6.224238 2.831331 6.439792 7.102962 4.197273 2.128234 3.289500 4.361263 1.095480 4.020065 4.718308 5.511269 7.032176 6.234623 5.242800 4.313098 3.723025 6.676474 7.270161 7.521027 5.265407 2.687039 4.977493 4.680977 6.079247 6.208450 7.530877 7.140790 8.137308 7.007389 0.000000 2.736292 4.758214 5.445448 4.330115 4.748104 4.543498 3.207292 5.641840 4.305458 3.916570 5.043377 2.915512 5.253558 6.159195 4.232822 2.123874 3.211376 4.313619 1.094980 3.873382 4.024535 4.500148 5.832761 5.555314 3.746070 3.293035 2.258703 5.753518 5.983475 6.476038 3.720544 3.305927 4.708552 5.044416 4.742951 5.273569 6.315993 6.271037 7.111475 6.281491 1.756494 0.000000 3.988354 5.921803 5.137510 6.049497 6.284704 6.117624 4.961051 7.401329 5.586735 5.269978 6.030275 3.528491 5.850060 7.135974 4.569348 2.152437 2.739596 4.156709 1.090498 2.828315 3.255921 3.987198 7.358015 7.119620 5.406740 5.038420 3.972921 7.520880 7.723604 8.208586 4.971850 3.857672 5.301128 5.254588 5.271474 5.618106 6.877980 7.424631 8.062067 7.047622 1.781956 1.772162 0.000000 5.104843 6.907022 3.925072 7.574616 7.385186 7.386710 6.744266 9.047617 6.357837 6.403188 6.313036 4.224003 5.666363 7.283668 4.521522 2.805087 2.147334 3.424197 2.988241 1.094117 2.097391 3.204152 8.371307 8.366483 7.187508 7.041210 5.667223 9.340702 9.389081 9.711662 5.867402 4.731502 5.316946 5.085643 5.188731 5.096223 6.546398 7.828842 8.095539 6.926362 3.661552 3.798588 2.339229 0.000000 5.417218 7.012323 2.641967 7.997581 7.482518 7.598280 7.453586 9.514454 6.315821 6.603784 5.900693 4.453886 5.038507 6.657519 4.134567 3.384991 2.130235 2.689290 4.192541 1.094788 2.093898 3.200122 8.347272 8.511155 7.939415 7.916848 6.378104 9.949135 9.897588 10.021457 6.027504 5.118243 4.797754 4.624981 4.796553 4.227781 5.764610 7.348255 7.354911 6.118156 4.919843 4.923524 3.848926 1.760745 0.000000 6.167265 8.293406 5.440245 7.240298 6.716779 7.579995 6.538207 8.535382 5.324921 7.336719 5.207519 6.195201 4.053703 6.532145 6.306166 5.103559 4.507752 5.271124 5.246001 3.732394 2.269309 1.065882 7.433815 8.609001 6.421867 7.315281 5.649958 9.192672 8.440649 9.151896 4.558225 7.158348 6.405247 7.282527 3.091367 4.149146 4.440887 7.353618 6.890123 6.620441 6.326222 5.128930 4.799779 4.229117 4.223165 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6216,-1.0512,-.4138;-1.7596,-1.4188,-2.318;3.2505,.8012,-1.8414;-3.2524,-.2805,.9353;-2.6818,.973,.3443;-2.8651,-.2898,-.5495;-2.468,-1.0843,1.9542;-4.7505,-.3122,1.1887;-1.3439,1.5107,.721;-1.7259,-.9805,-1.1771;-.6102,2.3526,-.0192;.6054,-1.5065,-1.0479;.7234,2.8611,.4604;-1.0243,2.8322,-1.3846;1.1758,-.4702,-2.021;1.6271,-1.6216,.0632;2.671,-.7937,-.1394;2.4809,-.0323,-1.384;1.3962,-2.5497,1.2;3.8826,-.5934,.7349;3.625,.3463,1.8265;3.3896,1.1212,2.7167;-3.4148,1.7325,.0857;-3.6986,-.2431,-1.2396;-2.6937,-.7145,2.96;-2.7633,-2.1376,1.9121;-1.3932,-1.0301,1.8054;-5.1264,-1.3403,1.1622;-4.9731,.1035,2.1772;-5.3014,.2707,.446;-.9465,1.1946,1.6816;.4146,-2.4738,-1.5168;.5144,.3891,-2.1414;1.3685,-.8843,-3.013;.9713,2.4903,1.4572;1.5235,2.5551,-.2238;.7375,3.9578,.485;-1.9273,2.3438,-1.7539;-1.1992,3.9154,-1.3757;-.2205,2.6569,-2.1093;1.1638,-3.5532,.8271;.5259,-2.2208,1.7776;2.2531,-2.6061,1.872;4.2119,-1.5504,1.1505;4.7032,-.21,.12;3.186,1.8102,3.504; 0.4056909 0.2068405 0.1996435 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= 628 RedAO= T EigKep= 1.43D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.37D-07 NBFU= 627 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= 647 646 647 647 647 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.391778066644 -964.391778067 1 9.601257118928e+02 -6.018957660966e+03 2.207275963071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14220 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= 830000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 1.94D+02 4.53D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 2.68D+01 1.55D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 3.87D-01 5.62D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.28D-03 2.70D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 3.15D-06 1.07D-04. 111 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 5.56D-09 6.14D-06. 36 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 8.49D-12 4.34D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.03D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 840 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.301 37.359 304.078 -12.904 -6.035 308.439 327.244 41.149 335.624 -22.821 -1.096 340.427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59335.800S Thu Sep 5 04:22:20 2024 -19.17191 -19.12112 -19.11539 -10.30929 -10.26683 -10.24636 -10.21204 -10.20302 -10.19730 -10.19400 -10.18747 -10.18652 -10.18222 -10.17831 -10.17368 -10.17205 -10.16562 -10.15788 -10.15779 -10.15534 -10.15530 -10.15277 -1.11484 -1.05123 -1.02456 -0.88479 -0.87369 -0.80585 -0.80430 -0.76259 -0.74683 -0.73410 -0.70915 -0.69535 -0.68627 -0.68364 -0.67649 -0.63644 -0.58667 -0.56234 -0.55725 -0.54463 -0.52545 -0.51611 -0.49973 -0.49290 -0.48107 -0.47263 -0.46852 -0.46624 -0.46333 -0.45000 -0.44072 -0.43456 -0.42878 -0.42191 -0.42046 -0.41598 -0.40894 -0.40669 -0.39728 -0.39419 -0.38724 -0.38543 -0.38021 -0.37844 -0.36473 -0.36426 -0.35985 -0.35431 -0.34284 -0.32837 -0.31899 -0.30971 -0.29630 -0.28855 -0.28266 -0.27738 -0.26995 -0.26374 -0.23031 -0.06395 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O 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 H H H H H 0.169003 -0.324056 -0.380857 0.137027 0.069483 -0.228556 -0.680595 -0.290670 -0.722071 -0.120502 0.890694 -0.137329 -0.741082 -0.773389 -0.389963 0.083283 0.703759 -0.175599 -0.702112 -0.710370 1.107230 -1.107926 0.191371 0.188201 0.161273 0.162522 0.144612 0.161000 0.165241 0.154048 0.149502 0.224871 0.235318 0.228984 0.152383 0.167167 0.157800 0.160553 0.167958 0.164451 0.193095 0.195799 0.175571 0.210785 0.211616 0.200478 -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 O O O C C C C C C C C C C C C C C C C C C C 0.169003 -0.324056 -0.380857 0.137027 0.260854 -0.040356 -0.212187 0.189618 -0.572569 -0.120502 0.890694 0.087542 -0.263732 -0.280428 0.074339 0.083283 0.703759 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90.7312 98.5392 105.2113 111.2742 121.7171 145.7283 157.5147 169.1785 187.2775 204.3589 213.6671 228.2036 240.7070 259.5972 274.3523 283.0683 306.4732 337.5459 347.1787 354.4673 359.4387 388.7266 407.9880 425.5578 466.8767 472.2512 483.9471 511.8195 525.6319 562.8158 573.7390 587.1682 630.3191 660.5620 680.8305 700.9559 711.9456 716.7607 767.8867 797.4719 834.9940 840.0574 850.1123 866.6950 885.1173 898.4179 939.2423 958.7026 967.0393 967.6996 978.2536 980.0507 1005.6539 1013.3076 1017.5020 1034.0248 1053.2387 1056.5476 1066.0345 1079.4882 1091.8294 1097.3768 1098.7055 1142.6044 1166.1995 1191.1192 1200.5468 1207.9161 1230.8286 1237.6796 1277.9437 1293.8762 1319.4765 1331.6118 1334.3202 1348.5066 1366.3583 1371.5753 1383.2192 1408.6360 1410.0340 1410.7297 1413.6339 1420.0294 1429.4927 1431.2136 1451.8400 1459.1275 1462.8248 1474.1061 1475.1626 1477.0467 1479.2115 1481.3173 1483.1218 1497.6844 1504.5016 1674.7557 1681.5151 1711.7743 1723.3159 2206.0663 3002.7954 3008.0165 3013.7178 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Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6509,.0344,1.1003;-1.7724,-1.5972,2.1661;3.2394,-1.9537,-.0722;-3.2917,.9633,-.1238;-2.7121,-.055,-1.0584;-2.8909,-.4024,.4498;-2.5191,2.2189,.2309;-4.7922,1.1952,-.1898;-1.3762,.1014,-1.7001;-1.748,-.7088,1.3264;-.6333,-.8966,-2.1973;.5806,-.3668,1.7618;.6972,-.6339,-2.8513;-1.0335,-2.3456,-2.1206;1.1628,-1.6557,1.1735;1.5917,.7142,1.4442;2.6398,.2217,.7549;2.4633,-1.2208,.5249;1.3476,2.1165,1.8698;3.8439,.9654,.2359;3.579,1.6145,-1.0485;3.3376,2.1404,-2.1037;-3.4406,-.5903,-1.6616;-3.7178,-1.0663,.67;-2.7529,3.0059,-.4939;-2.817,2.5782,1.2211;-1.4428,2.071,.2365;-5.1708,1.5586,.7713;-5.0227,1.9488,-.9503;-5.3346,.2812,-.4455;-.9885,1.1138,-1.7739;.3912,-.4338,2.8348;.5051,-2.1004,.4253;1.3635,-2.4133,1.9339;.9349,.4314,-2.8881;1.5028,-1.1424,-2.3085;.7143,-1.0286,-3.8748;-1.9345,-2.5098,-1.5277;-1.2054,-2.7515,-3.1255;-.2236,-2.9412,-1.6833;1.1158,2.1516,2.9398;.4731,2.517,1.3465;2.1982,2.7676,1.6654;4.1666,1.7173,.9623;4.6712,.2587,.1148;3.1288,2.604,-3.0405; 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 Prallethrin_RS CONF11 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 650 A 628 A 628 984 650 81 81 1887.2164173063 46 46 46 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 -0.0549417384 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.248508 0.000000 4.523494 5.500523 0.000000 3.055362 3.756028 7.153122 0.000000 2.986098 3.695791 6.324438 1.498745 0.000000 2.373074 2.371548 6.345010 1.534500 1.557938 0.000000 3.003044 4.343426 7.117811 1.516402 2.621099 2.656603 0.000000 4.490196 4.739849 8.627612 1.519694 2.577610 2.564422 2.528213 0.000000 2.893598 4.241422 5.308253 2.626143 1.490255 2.677639 3.085223 3.891810 0.000000 1.344278 1.222648 5.327286 2.698537 2.654135 1.472616 3.219714 3.897573 3.155056 0.000000 3.426620 4.563810 4.542210 3.850424 2.515347 3.513960 4.377061 5.069721 1.339826 3.700638 0.000000 1.454267 2.685875 3.598793 4.507642 4.346514 3.711238 4.317095 5.925726 4.004052 2.393442 4.174754 0.000000 4.228372 5.674610 3.990969 5.089363 3.895267 4.881042 5.289866 6.368874 2.482945 4.841243 1.505612 4.622209 0.000000 4.023102 4.413909 4.754691 4.476092 3.031992 3.719237 5.345206 5.512993 2.506388 3.882239 1.505198 4.646901 2.541430 0.000000 2.480147 3.099073 2.439870 5.327703 4.749580 4.304243 5.427452 6.741462 4.217977 3.064715 3.894204 1.531742 4.178456 4.018831 0.000000 2.368465 4.145007 3.483174 5.135024 5.037620 4.725367 4.542564 6.607183 4.366993 3.632128 4.561378 1.513876 4.590050 5.381637 2.423549 0.000000 3.314026 4.976656 2.403375 6.041900 5.657502 5.574073 5.556734 7.554708 4.708460 4.521576 4.547450 2.366493 4.184503 5.324688 2.425086 1.347638 0.000000 3.406569 4.558098 1.223158 6.189590 5.536316 5.416834 6.061543 7.680446 4.630405 4.317305 4.135781 2.409091 3.855140 4.526729 1.516885 2.312827 1.471367 0.000000 2.986834 4.859410 4.890489 5.179554 5.456280 5.130884 4.200943 6.541208 4.921755 4.226148 5.435431 2.601290 5.502335 6.442275 3.840320 1.485604 2.550051 3.767094 0.000000 4.670870 6.468051 2.996978 7.144653 6.759987 6.875555 6.485250 8.649570 5.634159 5.938113 5.425179 3.840878 4.689305 6.348565 3.864902 2.568166 1.507475 2.601811 3.197782 0.000000 5.000589 7.020411 3.714987 6.963149 6.508848 6.940552 6.260037 8.425494 5.221868 6.278089 5.036726 4.562179 4.075523 6.173042 4.633501 3.312594 2.464644 3.429262 3.707686 1.463244 0.000000 5.532539 7.636294 4.571482 7.018077 6.520066 7.195790 6.305313 8.405325 5.151723 6.763626 4.999963 5.369249 3.902167 6.263384 5.466236 4.203541 3.512858 4.355683 4.443986 2.666539 1.203435 0.000000 3.975017 4.295080 7.000500 2.191023 1.086764 2.189806 3.510333 2.679779 2.177503 3.436141 2.874297 5.285698 4.305637 3.014246 5.510313 6.055700 6.593121 6.327213 6.536365 7.686595 7.383161 7.320900 0.000000 3.286765 2.510945 7.052784 2.220505 2.240875 1.083108 3.524539 2.647170 3.530433 2.106898 4.214847 4.489700 5.663834 4.078017 4.941811 5.653385 6.487302 6.184741 6.101500 7.841924 7.961356 8.231347 2.395765 0.000000 3.973630 5.406042 7.789959 2.144713 3.112796 3.539233 1.095104 2.744075 3.433122 4.257060 4.756444 5.251165 5.541538 5.851587 6.312125 5.280470 6.196126 6.790552 4.815804 6.943570 6.506578 6.358809 3.843109 4.343784 0.000000 3.343246 4.406557 7.674026 2.154541 3.484332 3.079658 1.094682 2.793644 4.091867 3.458063 5.341152 4.528618 6.265056 6.212186 5.810873 4.791718 5.962076 6.542029 4.240032 6.923764 6.854738 7.008890 4.328748 3.794366 1.768653 0.000000 2.349703 4.157841 6.181998 2.185281 2.794254 2.874047 1.086408 3.488120 2.763007 3.001417 3.922435 3.516137 4.629319 5.022940 4.642760 3.536614 4.511776 5.116338 3.233586 5.401044 5.203619 5.322932 3.831005 3.899518 1.767425 1.764916 0.000000 4.781304 4.842848 9.153103 2.164830 3.463584 3.024397 2.785620 1.094989 4.757083 4.143057 5.952259 6.145409 7.236254 6.381464 7.113889 6.848142 7.924156 8.128020 6.633827 9.050008 8.937156 8.999810 3.678367 3.001856 3.088972 2.604290 3.800849 0.000000 5.194490 5.731522 9.179508 2.156551 3.060344 3.468888 2.781393 1.095238 4.155955 4.792731 5.377564 6.641811 6.557557 5.977075 7.467469 7.141995 8.037661 8.262124 6.968629 8.999446 8.608702 8.441644 3.075127 3.663165 2.545160 3.158498 3.773465 1.771458 0.000000 4.938358 4.799783 8.868340 2.177579 2.714012 2.690841 3.484117 1.093123 4.156292 4.121119 5.153447 6.346704 6.558007 5.310890 6.970545 7.192475 8.064394 8.000262 7.306186 9.229089 9.032833 9.022867 2.413642 2.382010 3.753841 3.793643 4.337540 1.771739 1.769998 0.000000 3.088725 4.846383 5.493725 2.837266 2.201971 3.295785 2.753705 4.121122 1.086580 3.675666 2.084949 4.141847 2.656489 3.476972 4.580961 4.144086 4.511691 4.759209 4.442892 5.235777 4.651778 4.458484 2.988150 4.263130 2.886423 3.802289 2.272519 4.915987 4.201185 4.620123 0.000000 2.076963 2.545982 4.344323 4.926412 4.993160 4.057305 4.720991 6.218476 4.896515 2.631953 5.156230 1.091722 5.697839 5.499221 2.201867 2.166328 3.132341 3.201307 2.889662 4.542385 5.425639 6.300535 5.909739 4.687325 5.726919 4.687113 4.048361 6.258120 7.022456 6.637537 5.053636 0.000000 2.519823 2.910482 2.783073 4.909521 4.090910 3.796879 5.276387 6.268989 3.592284 2.797311 3.102157 2.190293 3.594902 2.984794 1.090983 3.184528 3.171386 2.148970 4.536389 4.536833 5.041992 5.692383 4.712063 4.354596 6.126494 5.792995 4.607697 6.761928 6.988922 6.366488 4.171142 2.931985 0.000000 3.277793 3.248661 2.784785 6.107886 5.579080 4.934139 6.279527 7.444668 5.199591 3.599368 4.832710 2.197948 5.148625 4.710568 1.092059 3.173895 3.156322 2.148704 4.530317 4.522394 5.479706 6.398133 6.271333 5.406629 7.225425 6.549766 5.555698 7.734611 8.254095 7.601708 5.632089 2.382298 1.763728 0.000000 4.310502 6.081984 4.350741 5.078303 4.109208 5.145239 4.985353 6.376868 2.619508 5.124517 2.167951 4.731194 1.092110 3.489287 4.572166 4.390970 4.027702 4.088371 5.064341 4.301921 3.431478 3.051011 4.657618 6.045805 5.095160 5.964165 4.255057 7.207075 6.446027 6.730199 2.325301 5.813497 4.192093 5.615029 0.000000 4.200376 5.563803 2.945356 5.673956 4.528852 5.240174 5.824262 7.041275 3.194643 4.895703 2.153039 4.244861 1.096395 2.813440 3.535999 4.187791 3.540891 2.992818 5.301139 4.049361 3.674071 3.766291 5.015960 6.010991 6.213835 6.705269 5.047711 7.830497 7.347245 7.228175 3.403347 5.309553 3.063768 4.430895 1.770653 0.000000 5.267440 6.557465 4.657456 5.838319 4.540998 5.664927 6.152865 6.989013 3.221287 5.763520 2.155793 5.676867 1.097149 2.804715 5.106861 5.665613 5.167688 4.738528 6.579715 5.537850 4.814590 4.478884 4.727962 6.348309 6.303115 7.172646 5.582441 7.931852 7.094442 7.075645 3.450122 6.743715 4.436618 6.006717 1.775850 1.757279 0.000000 3.876452 3.808338 5.403380 3.984329 2.617413 3.044000 5.078853 4.866535 2.675717 3.379970 2.178034 4.662420 3.492331 1.091023 4.197501 5.626732 5.796089 5.021419 6.611883 6.969663 6.901975 7.053361 2.443444 3.177110 5.671083 5.849928 4.933317 5.684235 5.454308 4.530059 3.753048 5.361919 3.151681 4.782097 4.328343 3.780727 3.836535 0.000000 5.091763 5.445637 5.451150 5.211722 3.716728 4.597953 6.139680 6.087657 3.193716 4.928108 2.151607 5.723752 2.859941 1.097266 5.028951 6.380971 6.219516 5.396979 7.427474 7.114003 6.801912 6.753724 3.436495 4.853658 6.516713 7.063632 5.883513 7.034609 6.433974 5.781828 4.100492 6.591365 3.994677 5.684265 3.842909 3.254352 2.686131 1.772805 0.000000 4.096977 4.361543 3.945036 5.204784 3.861754 4.255499 5.963203 6.341265 3.253621 4.045418 2.147691 4.375220 2.745132 1.096302 3.425789 5.141858 4.914030 3.880116 6.377548 5.957303 5.968035 6.219433 3.984415 4.611152 6.571130 6.754561 5.504012 7.123701 6.890602 6.167462 4.127479 5.203691 2.384104 3.985188 3.764077 2.570425 3.056274 1.771227 1.754919 0.000000 3.314711 4.795144 5.516863 5.497647 5.958836 5.364370 4.533810 6.753732 5.651742 4.357295 6.224238 2.831331 6.439792 7.102962 4.197273 2.128234 3.289500 4.361263 1.095480 4.020065 4.718308 5.511269 7.032176 6.234623 5.242800 4.313098 3.723025 6.676474 7.270161 7.521027 5.265407 2.687039 4.977493 4.680977 6.079247 6.208450 7.530877 7.140790 8.137308 7.007389 0.000000 2.736292 4.758214 5.445448 4.330115 4.748104 4.543498 3.207292 5.641840 4.305458 3.916570 5.043377 2.915512 5.253558 6.159195 4.232822 2.123874 3.211376 4.313619 1.094980 3.873382 4.024535 4.500148 5.832761 5.555314 3.746070 3.293035 2.258703 5.753518 5.983475 6.476038 3.720544 3.305927 4.708552 5.044416 4.742951 5.273569 6.315993 6.271037 7.111475 6.281491 1.756494 0.000000 3.988354 5.921803 5.137510 6.049497 6.284704 6.117624 4.961051 7.401329 5.586735 5.269978 6.030275 3.528491 5.850060 7.135974 4.569348 2.152437 2.739596 4.156709 1.090498 2.828315 3.255921 3.987198 7.358015 7.119620 5.406740 5.038420 3.972921 7.520880 7.723604 8.208586 4.971850 3.857672 5.301128 5.254588 5.271474 5.618106 6.877980 7.424631 8.062067 7.047622 1.781956 1.772162 0.000000 5.104843 6.907022 3.925072 7.574616 7.385186 7.386710 6.744266 9.047617 6.357837 6.403188 6.313036 4.224003 5.666363 7.283668 4.521522 2.805087 2.147334 3.424197 2.988241 1.094117 2.097391 3.204152 8.371307 8.366483 7.187508 7.041210 5.667223 9.340702 9.389081 9.711662 5.867402 4.731502 5.316946 5.085643 5.188731 5.096223 6.546398 7.828842 8.095539 6.926362 3.661552 3.798588 2.339229 0.000000 5.417218 7.012323 2.641967 7.997581 7.482518 7.598280 7.453586 9.514454 6.315821 6.603784 5.900693 4.453886 5.038507 6.657519 4.134567 3.384991 2.130235 2.689290 4.192541 1.094788 2.093898 3.200122 8.347272 8.511155 7.939415 7.916848 6.378104 9.949135 9.897588 10.021457 6.027504 5.118243 4.797754 4.624981 4.796553 4.227781 5.764610 7.348255 7.354911 6.118156 4.919843 4.923524 3.848926 1.760745 0.000000 6.167265 8.293406 5.440245 7.240298 6.716779 7.579995 6.538207 8.535382 5.324921 7.336719 5.207519 6.195201 4.053703 6.532145 6.306166 5.103559 4.507752 5.271124 5.246001 3.732394 2.269309 1.065882 7.433815 8.609001 6.421867 7.315281 5.649958 9.192672 8.440649 9.151896 4.558225 7.158348 6.405247 7.282527 3.091367 4.149146 4.440887 7.353618 6.890123 6.620441 6.326222 5.128930 4.799779 4.229117 4.223165 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6216,-1.0512,-.4138;-1.7596,-1.4188,-2.318;3.2505,.8012,-1.8414;-3.2524,-.2805,.9353;-2.6818,.973,.3443;-2.8651,-.2898,-.5495;-2.468,-1.0843,1.9542;-4.7505,-.3122,1.1887;-1.3439,1.5107,.721;-1.7259,-.9805,-1.1771;-.6102,2.3526,-.0192;.6054,-1.5065,-1.0479;.7234,2.8611,.4604;-1.0243,2.8322,-1.3846;1.1758,-.4702,-2.021;1.6271,-1.6216,.0632;2.671,-.7937,-.1394;2.4809,-.0323,-1.384;1.3962,-2.5497,1.2;3.8826,-.5934,.7349;3.625,.3463,1.8265;3.3896,1.1212,2.7167;-3.4148,1.7325,.0857;-3.6986,-.2431,-1.2396;-2.6937,-.7145,2.96;-2.7633,-2.1376,1.9121;-1.3932,-1.0301,1.8054;-5.1264,-1.3403,1.1622;-4.9731,.1035,2.1772;-5.3014,.2707,.446;-.9465,1.1946,1.6816;.4146,-2.4738,-1.5168;.5144,.3891,-2.1414;1.3685,-.8843,-3.013;.9713,2.4903,1.4572;1.5235,2.5551,-.2238;.7375,3.9578,.485;-1.9273,2.3438,-1.7539;-1.1992,3.9154,-1.3757;-.2205,2.6569,-2.1093;1.1638,-3.5532,.8271;.5259,-2.2208,1.7776;2.2531,-2.6061,1.872;4.2119,-1.5504,1.1505;4.7032,-.21,.12;3.186,1.8102,3.504; 0.4056909 0.2068405 0.1996435 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= 628 RedAO= T EigKep= 1.43D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.37D-07 NBFU= 627 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= 647 645 645 646 647 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.391778066687 -964.391778067 1 9.601257130867e+02 -6.018957661933e+03 2.207275962844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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. PT485.900S Thu Sep 5 04:23:23 2024 -19.17191 -19.12112 -19.11539 -10.30929 -10.26683 -10.24636 -10.21204 -10.20302 -10.19730 -10.19400 -10.18747 -10.18652 -10.18222 -10.17831 -10.17368 -10.17205 -10.16562 -10.15788 -10.15779 -10.15534 -10.15530 -10.15277 -1.11484 -1.05123 -1.02456 -0.88479 -0.87369 -0.80585 -0.80430 -0.76259 -0.74683 -0.73410 -0.70915 -0.69535 -0.68627 -0.68364 -0.67649 -0.63644 -0.58667 -0.56234 -0.55725 -0.54463 -0.52545 -0.51611 -0.49973 -0.49290 -0.48107 -0.47263 -0.46852 -0.46624 -0.46333 -0.45000 -0.44072 -0.43456 -0.42878 -0.42191 -0.42046 -0.41598 -0.40894 -0.40669 -0.39728 -0.39419 -0.38724 -0.38543 -0.38021 -0.37844 -0.36473 -0.36426 -0.35985 -0.35431 -0.34284 -0.32837 -0.31899 -0.30971 -0.29630 -0.28855 -0.28266 -0.27738 -0.26995 -0.26374 -0.23031 -0.06395 -0.02004 0.00120 0.01038 0.01265 0.01452 0.01761 0.02416 0.02554 0.03143 0.03516 0.03532 0.04119 0.04388 0.04774 0.05016 0.05473 0.05707 0.06085 0.06208 0.06336 0.06572 0.07428 0.07952 0.08182 0.08548 0.08760 0.09159 0.09269 0.09883 0.10118 0.10347 0.10570 0.10719 0.11441 0.11651 0.11901 0.12342 0.12493 0.13089 0.13398 0.13735 0.13831 0.14067 0.14472 0.14774 0.15453 0.15625 0.15864 0.16000 0.16531 0.16666 0.16735 0.16889 0.17404 0.17629 0.17922 0.18229 0.18286 0.18953 0.19022 0.19323 0.19433 0.19578 0.19880 0.20274 0.20488 0.20786 0.20913 0.21141 0.21234 0.21570 0.21938 0.22082 0.22318 0.22512 0.22767 0.23335 0.23481 0.23795 0.23861 0.24134 0.24283 0.24649 0.25174 0.25281 0.25429 0.25818 0.25859 0.26334 0.26677 0.26976 0.27215 0.27411 0.27908 0.28234 0.28413 0.29017 0.29198 0.29654 0.29998 0.30350 0.30593 0.31226 0.31474 0.31884 0.32113 0.32284 0.32972 0.33314 0.33673 0.33835 0.34582 0.34778 0.35039 0.35283 0.35669 0.36296 0.36546 0.37134 0.37436 0.37902 0.38346 0.38499 0.39077 0.39350 0.40922 0.41049 0.41404 0.41807 0.42152 0.42926 0.44048 0.44520 0.45403 0.45887 0.46103 0.46373 0.47034 0.48156 0.48627 0.48897 0.49398 0.49462 0.51151 0.52068 0.53406 0.53773 0.55027 0.55563 0.56058 0.56369 0.56775 0.57664 0.58157 0.58501 0.58633 0.59342 0.60197 0.60813 0.61395 0.62061 0.62341 0.62967 0.63168 0.63789 0.64065 0.64857 0.65227 0.65662 0.65805 0.66469 0.67209 0.67591 0.67943 0.68271 0.68826 0.68954 0.69229 0.69689 0.70126 0.70502 0.70770 0.71015 0.71091 0.71393 0.72406 0.72862 0.72991 0.73191 0.73441 0.73842 0.74999 0.75175 0.75594 0.75936 0.76548 0.77736 0.78005 0.78606 0.78705 0.79212 0.79845 0.80539 0.80892 0.81463 0.82515 0.82906 0.83020 0.84565 0.85715 0.85935 0.86664 0.87727 0.88750 0.88990 0.90690 0.91112 0.92223 0.93497 0.94301 0.94702 0.96267 0.97782 0.98647 1.00180 1.01016 1.01859 1.03226 1.03509 1.04455 1.06242 1.06610 1.07603 1.08820 1.09977 1.10484 1.11140 1.12384 1.12736 1.14080 1.16715 1.17243 1.18069 1.19546 1.19825 1.20711 1.22544 1.23110 1.23682 1.24014 1.25014 1.25648 1.26735 1.27716 1.28893 1.29169 1.30125 1.30816 1.31974 1.32556 1.34748 1.35918 1.36878 1.37866 1.38738 1.39774 1.40001 1.41018 1.42831 1.43287 1.44074 1.44984 1.46541 1.47844 1.48245 1.48410 1.48624 1.48733 1.49331 1.49814 1.51262 1.51635 1.52781 1.52948 1.54580 1.54944 1.56052 1.56335 1.56823 1.57362 1.58559 1.58743 1.59590 1.60369 1.60630 1.61226 1.62034 1.63356 1.63496 1.64274 1.65072 1.65336 1.65664 1.66077 1.66479 1.68154 1.68421 1.68924 1.69500 1.69783 1.70520 1.71368 1.72498 1.72852 1.73589 1.73690 1.73986 1.76097 1.76309 1.76926 1.77073 1.77634 1.78625 1.78988 1.80660 1.81117 1.81682 1.82513 1.84189 1.84630 1.86221 1.86677 1.87633 1.88850 1.89214 1.90373 1.91393 1.91441 1.92045 1.93771 1.94707 1.94973 1.95615 1.96469 1.99247 1.99434 2.00629 2.00691 2.02216 2.03535 2.05085 2.05667 2.06968 2.07509 2.07883 2.08677 2.09641 2.11361 2.11823 2.12151 2.14056 2.15776 2.16493 2.17341 2.18154 2.19285 2.20059 2.21502 2.22179 2.23828 2.24928 2.25958 2.26958 2.28405 2.31074 2.32759 2.33652 2.35045 2.35868 2.38613 2.38930 2.40405 2.43566 2.45379 2.46283 2.47784 2.48269 2.49203 2.50036 2.50413 2.51027 2.52211 2.52364 2.53246 2.53771 2.54747 2.55332 2.55772 2.56324 2.57603 2.58069 2.58863 2.59573 2.61203 2.61689 2.62249 2.63611 2.63855 2.64673 2.65338 2.66214 2.67151 2.67590 2.68238 2.68514 2.69207 2.70801 2.71816 2.72916 2.73258 2.74608 2.74849 2.75764 2.76942 2.77411 2.78976 2.80566 2.80882 2.83326 2.83820 2.84777 2.85123 2.87105 2.87404 2.87998 2.88676 2.88877 2.89386 2.89515 2.90273 2.91437 2.92864 2.95756 2.95772 2.97228 2.98505 2.99826 3.01053 3.01793 3.02301 3.03334 3.03722 3.04171 3.07400 3.08089 3.09254 3.12812 3.13749 3.15054 3.16601 3.17313 3.19559 3.19760 3.22486 3.23087 3.23901 3.24493 3.26799 3.29816 3.30711 3.32182 3.33693 3.35936 3.36702 3.37065 3.37661 3.48289 3.50027 3.52884 3.55149 3.59311 3.60857 3.63673 3.68645 3.69499 3.74398 3.77666 3.78531 3.80187 3.81365 3.82018 3.82511 3.84789 3.85164 3.85627 3.86063 3.87910 3.88721 3.90926 3.96858 4.07092 4.08198 4.11342 4.15284 4.18162 4.23466 4.27722 4.29884 4.31253 4.35190 4.40605 4.53929 4.57388 4.62721 5.10311 5.12747 5.17015 5.23357 5.24547 5.44716 5.66392 5.78375 5.90042 23.56745 23.67497 23.74230 23.82484 23.83529 23.86988 23.88490 23.89748 23.91665 23.95513 23.96683 23.97193 23.99285 24.00431 24.01085 24.01997 24.22164 24.28459 25.13580 49.95761 50.02944 50.03499 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 O O O 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 H H H H H 0.169003 -0.324056 -0.380858 0.137027 0.069483 -0.228556 -0.680595 -0.290670 -0.722071 -0.120502 0.890694 -0.137329 -0.741082 -0.773389 -0.389963 0.083284 0.703759 -0.175599 -0.702112 -0.710371 1.107230 -1.107926 0.191371 0.188201 0.161273 0.162522 0.144612 0.161000 0.165241 0.154048 0.149502 0.224871 0.235318 0.228984 0.152383 0.167167 0.157800 0.160553 0.167958 0.164451 0.193095 0.195799 0.175571 0.210785 0.211616 0.200478 -0.00000 -2.2659 -2.6256 4.7350 5.8692 -138.1642 -126.4784 -142.0778 -16.7782 0.2860 -2.6872 -2.5907 9.0950 -6.5043 -16.7782 0.2860 -2.6872 -87.3684 -20.2770 31.3570 12.3040 -38.8706 33.7201 0.2890 12.4220 11.0123 32.8515 -5263.8315 -1930.4915 -1763.2335 -188.2405 27.4682 -21.2782 -17.1197 -34.4054 44.2622 -1218.2412 -1287.7387 -623.7907 4.6263 25.2922 -30.3785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Prallethrin_RSCONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3917781 RMSD=2.630e-09 Dipole=-0.9115029,2.1072274,0.2466296 Quadrupole=-2.0019403,-1.6528561,3.6547964,4.948233,11.4051367,5.6072629 PG=C01[X(C19H24O3)] 0 -0.6508914023 0.0344052154 1.1003345112 0 -1.7724300899 -1.5971671795 2.1661252383 0 3.2394075057 -1.9537452941 -0.0721985854 0 -3.2917204263 0.9632507888 -0.1238009973 0 -2.7121188719 -0.0549951821 -1.0583993587 0 -2.8908513284 -0.4024096019 0.4497549973 0 -2.519081276 2.2189278802 0.2308519222 0 -4.7921629697 1.1951830328 -0.1897530037 0 -1.3762122505 0.1013953053 -1.700082026 0 -1.7479747623 -0.7088146507 1.3264230759 0 -0.6332912775 -0.8965676894 -2.1973466927 0 0.5805582476 -0.3667802419 1.7617519612 0 0.6972264388 -0.6339038564 -2.8512568212 0 -1.0334628752 -2.3455675423 -2.1206469409 0 1.1627958312 -1.6556578591 1.1735108271 0 1.5917010064 0.7142269021 1.4442077664 0 2.6397603714 0.2216831234 0.7549316683 0 2.4632689272 -1.2208404623 0.5249401874 0 1.3476255093 2.1164947664 1.8697576582 0 3.843873552 0.9654313604 0.2358649308 0 3.5789575992 1.6145452882 -1.048485083 0 3.3375894879 2.1403656983 -2.1037152258 0 -3.4405613802 -0.5903428948 -1.6615831678 0 -3.7178386139 -1.0662664373 0.6700047377 0 -2.752872652 3.0059136113 -0.4938879781 0 -2.8169773293 2.5781800721 1.2210660021 0 -1.4428040107 2.0710147662 0.2365054209 0 -5.1707896224 1.5585798511 0.7712802571 0 -5.0226917494 1.9488200604 -0.9503015294 0 -5.3345607787 0.2812357395 -0.4455308272 0 -0.9885424552 1.1137788317 -1.7738896221 0 0.3912372687 -0.4338153558 2.8348409677 0 0.5050901992 -2.10042909 0.4252826354 0 1.3634504406 -2.4133398354 1.9339381252 0 0.9349423433 0.4313821634 -2.8881451942 0 1.502779736 -1.1423907666 -2.3084791723 0 0.7143349379 -1.028564624 -3.8748218445 0 -1.9344576342 -2.5097557915 -1.5277028212 0 -1.2053857088 -2.7514822584 -3.1254698429 0 -0.2236378033 -2.9411925182 -1.6832766349 0 1.1157825918 2.1515642409 2.9398486587 0 0.4730986679 2.5170105695 1.3465260969 0 2.1982370663 2.7675591915 1.6654030968 0 4.1666109425 1.7172692747 0.9622756033 0 4.6711949974 0.2587228255 0.1147740952 0 3.1287764866 2.6040388449 -3.0404693513 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6509,.0344,1.1003;-1.7724,-1.5972,2.1661;3.2394,-1.9537,-.0722;-3.2917,.9633,-.1238;-2.7121,-.055,-1.0584;-2.8909,-.4024,.4498;-2.5191,2.2189,.2309;-4.7922,1.1952,-.1898;-1.3762,.1014,-1.7001;-1.748,-.7088,1.3264;-.6333,-.8966,-2.1973;.5806,-.3668,1.7618;.6972,-.6339,-2.8513;-1.0335,-2.3456,-2.1206;1.1628,-1.6557,1.1735;1.5917,.7142,1.4442;2.6398,.2217,.7549;2.4633,-1.2208,.5249;1.3476,2.1165,1.8698;3.8439,.9654,.2359;3.579,1.6145,-1.0485;3.3376,2.1404,-2.1037;-3.4406,-.5903,-1.6616;-3.7178,-1.0663,.67;-2.7529,3.0059,-.4939;-2.817,2.5782,1.2211;-1.4428,2.071,.2365;-5.1708,1.5586,.7713;-5.0227,1.9488,-.9503;-5.3346,.2812,-.4455;-.9885,1.1138,-1.7739;.3912,-.4338,2.8348;.5051,-2.1004,.4253;1.3635,-2.4133,1.9339;.9349,.4314,-2.8881;1.5028,-1.1424,-2.3085;.7143,-1.0286,-3.8748;-1.9345,-2.5098,-1.5277;-1.2054,-2.7515,-3.1255;-.2236,-2.9412,-1.6833;1.1158,2.1516,2.9398;.4731,2.517,1.3465;2.1982,2.7676,1.6654;4.1666,1.7173,.9623;4.6712,.2587,.1148;3.1288,2.604,-3.0405; 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 Prallethrin_RS CONF11 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 650 A 628 A 628 984 650 81 81 1887.2164173063 46 46 46 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 -0.0549417384 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.248508 0.000000 4.523494 5.500523 0.000000 3.055362 3.756028 7.153122 0.000000 2.986098 3.695791 6.324438 1.498745 0.000000 2.373074 2.371548 6.345010 1.534500 1.557938 0.000000 3.003044 4.343426 7.117811 1.516402 2.621099 2.656603 0.000000 4.490196 4.739849 8.627612 1.519694 2.577610 2.564422 2.528213 0.000000 2.893598 4.241422 5.308253 2.626143 1.490255 2.677639 3.085223 3.891810 0.000000 1.344278 1.222648 5.327286 2.698537 2.654135 1.472616 3.219714 3.897573 3.155056 0.000000 3.426620 4.563810 4.542210 3.850424 2.515347 3.513960 4.377061 5.069721 1.339826 3.700638 0.000000 1.454267 2.685875 3.598793 4.507642 4.346514 3.711238 4.317095 5.925726 4.004052 2.393442 4.174754 0.000000 4.228372 5.674610 3.990969 5.089363 3.895267 4.881042 5.289866 6.368874 2.482945 4.841243 1.505612 4.622209 0.000000 4.023102 4.413909 4.754691 4.476092 3.031992 3.719237 5.345206 5.512993 2.506388 3.882239 1.505198 4.646901 2.541430 0.000000 2.480147 3.099073 2.439870 5.327703 4.749580 4.304243 5.427452 6.741462 4.217977 3.064715 3.894204 1.531742 4.178456 4.018831 0.000000 2.368465 4.145007 3.483174 5.135024 5.037620 4.725367 4.542564 6.607183 4.366993 3.632128 4.561378 1.513876 4.590050 5.381637 2.423549 0.000000 3.314026 4.976656 2.403375 6.041900 5.657502 5.574073 5.556734 7.554708 4.708460 4.521576 4.547450 2.366493 4.184503 5.324688 2.425086 1.347638 0.000000 3.406569 4.558098 1.223158 6.189590 5.536316 5.416834 6.061543 7.680446 4.630405 4.317305 4.135781 2.409091 3.855140 4.526729 1.516885 2.312827 1.471367 0.000000 2.986834 4.859410 4.890489 5.179554 5.456280 5.130884 4.200943 6.541208 4.921755 4.226148 5.435431 2.601290 5.502335 6.442275 3.840320 1.485604 2.550051 3.767094 0.000000 4.670870 6.468051 2.996978 7.144653 6.759987 6.875555 6.485250 8.649570 5.634159 5.938113 5.425179 3.840878 4.689305 6.348565 3.864902 2.568166 1.507475 2.601811 3.197782 0.000000 5.000589 7.020411 3.714987 6.963149 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4.799783 8.868340 2.177579 2.714012 2.690841 3.484117 1.093123 4.156292 4.121119 5.153447 6.346704 6.558007 5.310890 6.970545 7.192475 8.064394 8.000262 7.306186 9.229089 9.032833 9.022867 2.413642 2.382010 3.753841 3.793643 4.337540 1.771739 1.769998 0.000000 3.088725 4.846383 5.493725 2.837266 2.201971 3.295785 2.753705 4.121122 1.086580 3.675666 2.084949 4.141847 2.656489 3.476972 4.580961 4.144086 4.511691 4.759209 4.442892 5.235777 4.651778 4.458484 2.988150 4.263130 2.886423 3.802289 2.272519 4.915987 4.201185 4.620123 0.000000 2.076963 2.545982 4.344323 4.926412 4.993160 4.057305 4.720991 6.218476 4.896515 2.631953 5.156230 1.091722 5.697839 5.499221 2.201867 2.166328 3.132341 3.201307 2.889662 4.542385 5.425639 6.300535 5.909739 4.687325 5.726919 4.687113 4.048361 6.258120 7.022456 6.637537 5.053636 0.000000 2.519823 2.910482 2.783073 4.909521 4.090910 3.796879 5.276387 6.268989 3.592284 2.797311 3.102157 2.190293 3.594902 2.984794 1.090983 3.184528 3.171386 2.148970 4.536389 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7.347245 7.228175 3.403347 5.309553 3.063768 4.430895 1.770653 0.000000 5.267440 6.557465 4.657456 5.838319 4.540998 5.664927 6.152865 6.989013 3.221287 5.763520 2.155793 5.676867 1.097149 2.804715 5.106861 5.665613 5.167688 4.738528 6.579715 5.537850 4.814590 4.478884 4.727962 6.348309 6.303115 7.172646 5.582441 7.931852 7.094442 7.075645 3.450122 6.743715 4.436618 6.006717 1.775850 1.757279 0.000000 3.876452 3.808338 5.403380 3.984329 2.617413 3.044000 5.078853 4.866535 2.675717 3.379970 2.178034 4.662420 3.492331 1.091023 4.197501 5.626732 5.796089 5.021419 6.611883 6.969663 6.901975 7.053361 2.443444 3.177110 5.671083 5.849928 4.933317 5.684235 5.454308 4.530059 3.753048 5.361919 3.151681 4.782097 4.328343 3.780727 3.836535 0.000000 5.091763 5.445637 5.451150 5.211722 3.716728 4.597953 6.139680 6.087657 3.193716 4.928108 2.151607 5.723752 2.859941 1.097266 5.028951 6.380971 6.219516 5.396979 7.427474 7.114003 6.801912 6.753724 3.436495 4.853658 6.516713 7.063632 5.883513 7.034609 6.433974 5.781828 4.100492 6.591365 3.994677 5.684265 3.842909 3.254352 2.686131 1.772805 0.000000 4.096977 4.361543 3.945036 5.204784 3.861754 4.255499 5.963203 6.341265 3.253621 4.045418 2.147691 4.375220 2.745132 1.096302 3.425789 5.141858 4.914030 3.880116 6.377548 5.957303 5.968035 6.219433 3.984415 4.611152 6.571130 6.754561 5.504012 7.123701 6.890602 6.167462 4.127479 5.203691 2.384104 3.985188 3.764077 2.570425 3.056274 1.771227 1.754919 0.000000 3.314711 4.795144 5.516863 5.497647 5.958836 5.364370 4.533810 6.753732 5.651742 4.357295 6.224238 2.831331 6.439792 7.102962 4.197273 2.128234 3.289500 4.361263 1.095480 4.020065 4.718308 5.511269 7.032176 6.234623 5.242800 4.313098 3.723025 6.676474 7.270161 7.521027 5.265407 2.687039 4.977493 4.680977 6.079247 6.208450 7.530877 7.140790 8.137308 7.007389 0.000000 2.736292 4.758214 5.445448 4.330115 4.748104 4.543498 3.207292 5.641840 4.305458 3.916570 5.043377 2.915512 5.253558 6.159195 4.232822 2.123874 3.211376 4.313619 1.094980 3.873382 4.024535 4.500148 5.832761 5.555314 3.746070 3.293035 2.258703 5.753518 5.983475 6.476038 3.720544 3.305927 4.708552 5.044416 4.742951 5.273569 6.315993 6.271037 7.111475 6.281491 1.756494 0.000000 3.988354 5.921803 5.137510 6.049497 6.284704 6.117624 4.961051 7.401329 5.586735 5.269978 6.030275 3.528491 5.850060 7.135974 4.569348 2.152437 2.739596 4.156709 1.090498 2.828315 3.255921 3.987198 7.358015 7.119620 5.406740 5.038420 3.972921 7.520880 7.723604 8.208586 4.971850 3.857672 5.301128 5.254588 5.271474 5.618106 6.877980 7.424631 8.062067 7.047622 1.781956 1.772162 0.000000 5.104843 6.907022 3.925072 7.574616 7.385186 7.386710 6.744266 9.047617 6.357837 6.403188 6.313036 4.224003 5.666363 7.283668 4.521522 2.805087 2.147334 3.424197 2.988241 1.094117 2.097391 3.204152 8.371307 8.366483 7.187508 7.041210 5.667223 9.340702 9.389081 9.711662 5.867402 4.731502 5.316946 5.085643 5.188731 5.096223 6.546398 7.828842 8.095539 6.926362 3.661552 3.798588 2.339229 0.000000 5.417218 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6216,-1.0512,-.4138;-1.7596,-1.4188,-2.318;3.2505,.8012,-1.8414;-3.2524,-.2805,.9353;-2.6818,.973,.3443;-2.8651,-.2898,-.5495;-2.468,-1.0843,1.9542;-4.7505,-.3122,1.1887;-1.3439,1.5107,.721;-1.7259,-.9805,-1.1771;-.6102,2.3526,-.0192;.6054,-1.5065,-1.0479;.7234,2.8611,.4604;-1.0243,2.8322,-1.3846;1.1758,-.4702,-2.021;1.6271,-1.6216,.0632;2.671,-.7937,-.1394;2.4809,-.0323,-1.384;1.3962,-2.5497,1.2;3.8826,-.5934,.7349;3.625,.3463,1.8265;3.3896,1.1212,2.7167;-3.4148,1.7325,.0857;-3.6986,-.2431,-1.2396;-2.6937,-.7145,2.96;-2.7633,-2.1376,1.9121;-1.3932,-1.0301,1.8054;-5.1264,-1.3403,1.1622;-4.9731,.1035,2.1772;-5.3014,.2707,.446;-.9465,1.1946,1.6816;.4146,-2.4738,-1.5168;.5144,.3891,-2.1414;1.3685,-.8843,-3.013;.9713,2.4903,1.4572;1.5235,2.5551,-.2238;.7375,3.9578,.485;-1.9273,2.3438,-1.7539;-1.1992,3.9154,-1.3757;-.2205,2.6569,-2.1093;1.1638,-3.5532,.8271;.5259,-2.2208,1.7776;2.2531,-2.6061,1.872;4.2119,-1.5504,1.1505;4.7032,-.21,.12;3.186,1.8102,3.504; 0.4056909 0.2068405 0.1996435 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= 628 RedAO= T EigKep= 1.43D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.37D-07 NBFU= 627 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= 647 645 645 646 647 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.391778066687 -964.391778067 1 9.601257130867e+02 -6.018957661933e+03 2.207275962844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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 3.8989 318.00 0.0007 0.000 81 82 0.70226 -964.248495316 2 Singlet-A 3.9906 310.69 0.0010 0.000 80 82 0.67585 3 Singlet-A 4.9969 248.12 0.0476 0.000 79 82 0.40914 81 83 0.55746 4 Singlet-A 5.0844 243.85 0.1383 0.000 76 82 0.16736 77 82 -0.15049 79 82 0.51367 81 83 -0.40858 5 Singlet-A 5.1671 239.95 0.0045 0.000 76 82 -0.14205 77 82 0.50793 78 82 -0.45296 79 82 0.10186 6 Singlet-A 5.2090 238.02 0.0179 0.000 76 82 0.41677 77 82 0.42703 78 82 0.34097 80 82 0.13765 7 Singlet-A 5.5127 224.91 0.2697 0.000 76 82 0.50021 77 82 -0.15297 78 82 -0.37260 79 82 -0.18628 79 83 0.10746 8 Singlet-A 5.5665 222.73 0.0055 0.000 74 83 0.18406 75 83 -0.15609 78 83 -0.28452 79 83 0.55223 9 Singlet-A 5.6508 219.41 0.0073 0.000 81 84 0.63332 81 85 -0.23454 81 86 0.11807 81 87 0.10619 10 Singlet-A 5.7094 217.16 0.0116 0.000 75 82 0.68618 78 82 -0.10367 PT20966.200S Thu Sep 5 05:07:14 2024 -19.17191 -19.12112 -19.11539 -10.30929 -10.26683 -10.24636 -10.21204 -10.20302 -10.19730 -10.19400 -10.18747 -10.18652 -10.18222 -10.17831 -10.17368 -10.17205 -10.16562 -10.15788 -10.15779 -10.15534 -10.15530 -10.15277 -1.11484 -1.05123 -1.02456 -0.88479 -0.87369 -0.80585 -0.80430 -0.76259 -0.74683 -0.73410 -0.70915 -0.69535 -0.68627 -0.68364 -0.67649 -0.63644 -0.58667 -0.56234 -0.55725 -0.54463 -0.52545 -0.51611 -0.49973 -0.49290 -0.48107 -0.47263 -0.46852 -0.46624 -0.46333 -0.45000 -0.44072 -0.43456 -0.42878 -0.42191 -0.42046 -0.41598 -0.40894 -0.40669 -0.39728 -0.39419 -0.38724 -0.38543 -0.38021 -0.37844 -0.36473 -0.36426 -0.35985 -0.35431 -0.34284 -0.32837 -0.31899 -0.30971 -0.29630 -0.28855 -0.28266 -0.27738 -0.26995 -0.26374 -0.23031 -0.06395 -0.02004 0.00120 0.01038 0.01265 0.01452 0.01761 0.02416 0.02554 0.03143 0.03516 0.03532 0.04119 0.04388 0.04774 0.05016 0.05473 0.05707 0.06085 0.06208 0.06336 0.06572 0.07428 0.07952 0.08182 0.08548 0.08760 0.09159 0.09269 0.09883 0.10118 0.10347 0.10570 0.10719 0.11441 0.11651 0.11901 0.12342 0.12493 0.13089 0.13398 0.13735 0.13831 0.14067 0.14472 0.14774 0.15453 0.15625 0.15864 0.16000 0.16531 0.16666 0.16735 0.16889 0.17404 0.17629 0.17922 0.18229 0.18286 0.18953 0.19022 0.19323 0.19433 0.19578 0.19880 0.20274 0.20488 0.20786 0.20913 0.21141 0.21234 0.21570 0.21938 0.22082 0.22318 0.22512 0.22767 0.23335 0.23481 0.23795 0.23861 0.24134 0.24283 0.24649 0.25174 0.25281 0.25429 0.25818 0.25859 0.26334 0.26677 0.26976 0.27215 0.27411 0.27908 0.28234 0.28413 0.29017 0.29198 0.29654 0.29998 0.30350 0.30593 0.31226 0.31474 0.31884 0.32113 0.32284 0.32972 0.33314 0.33673 0.33835 0.34582 0.34778 0.35039 0.35283 0.35669 0.36296 0.36546 0.37134 0.37436 0.37902 0.38346 0.38499 0.39077 0.39350 0.40922 0.41049 0.41404 0.41807 0.42152 0.42926 0.44048 0.44520 0.45403 0.45887 0.46103 0.46373 0.47034 0.48156 0.48627 0.48897 0.49398 0.49462 0.51151 0.52068 0.53406 0.53773 0.55027 0.55563 0.56058 0.56369 0.56775 0.57664 0.58157 0.58501 0.58633 0.59342 0.60197 0.60813 0.61395 0.62061 0.62341 0.62967 0.63168 0.63789 0.64065 0.64857 0.65227 0.65662 0.65805 0.66469 0.67209 0.67591 0.67943 0.68271 0.68826 0.68954 0.69229 0.69689 0.70126 0.70502 0.70770 0.71015 0.71091 0.71393 0.72406 0.72862 0.72991 0.73191 0.73441 0.73842 0.74999 0.75175 0.75594 0.75936 0.76548 0.77736 0.78005 0.78606 0.78705 0.79212 0.79845 0.80539 0.80892 0.81463 0.82515 0.82906 0.83020 0.84565 0.85715 0.85935 0.86664 0.87727 0.88750 0.88990 0.90690 0.91112 0.92223 0.93497 0.94301 0.94702 0.96267 0.97782 0.98647 1.00180 1.01016 1.01859 1.03226 1.03509 1.04455 1.06242 1.06610 1.07603 1.08820 1.09977 1.10484 1.11140 1.12384 1.12736 1.14080 1.16715 1.17243 1.18069 1.19546 1.19825 1.20711 1.22544 1.23110 1.23682 1.24014 1.25014 1.25648 1.26735 1.27716 1.28893 1.29169 1.30125 1.30816 1.31974 1.32556 1.34748 1.35918 1.36878 1.37866 1.38738 1.39774 1.40001 1.41018 1.42831 1.43287 1.44074 1.44984 1.46541 1.47844 1.48245 1.48410 1.48624 1.48733 1.49331 1.49814 1.51262 1.51635 1.52781 1.52948 1.54580 1.54944 1.56052 1.56335 1.56823 1.57362 1.58559 1.58743 1.59590 1.60369 1.60630 1.61226 1.62034 1.63356 1.63496 1.64274 1.65072 1.65336 1.65664 1.66077 1.66479 1.68154 1.68421 1.68924 1.69500 1.69783 1.70520 1.71368 1.72498 1.72852 1.73589 1.73690 1.73986 1.76097 1.76309 1.76926 1.77073 1.77634 1.78625 1.78988 1.80660 1.81117 1.81682 1.82513 1.84189 1.84630 1.86221 1.86677 1.87633 1.88850 1.89214 1.90373 1.91393 1.91441 1.92045 1.93771 1.94707 1.94973 1.95615 1.96469 1.99247 1.99434 2.00629 2.00691 2.02216 2.03535 2.05085 2.05667 2.06968 2.07509 2.07883 2.08677 2.09641 2.11361 2.11823 2.12151 2.14056 2.15776 2.16493 2.17341 2.18154 2.19285 2.20059 2.21502 2.22179 2.23828 2.24928 2.25958 2.26958 2.28405 2.31074 2.32759 2.33652 2.35045 2.35868 2.38613 2.38930 2.40405 2.43566 2.45379 2.46283 2.47784 2.48269 2.49203 2.50036 2.50413 2.51027 2.52211 2.52364 2.53246 2.53771 2.54747 2.55332 2.55772 2.56324 2.57603 2.58069 2.58863 2.59573 2.61203 2.61689 2.62249 2.63611 2.63855 2.64673 2.65338 2.66214 2.67151 2.67590 2.68238 2.68514 2.69207 2.70801 2.71816 2.72916 2.73258 2.74608 2.74849 2.75764 2.76942 2.77411 2.78976 2.80566 2.80882 2.83326 2.83820 2.84777 2.85123 2.87105 2.87404 2.87998 2.88676 2.88877 2.89386 2.89515 2.90273 2.91437 2.92864 2.95756 2.95772 2.97228 2.98505 2.99826 3.01053 3.01793 3.02301 3.03334 3.03722 3.04171 3.07400 3.08089 3.09254 3.12812 3.13749 3.15054 3.16601 3.17313 3.19559 3.19760 3.22486 3.23087 3.23901 3.24493 3.26799 3.29816 3.30711 3.32182 3.33693 3.35936 3.36702 3.37065 3.37661 3.48289 3.50027 3.52884 3.55149 3.59311 3.60857 3.63673 3.68645 3.69499 3.74398 3.77666 3.78531 3.80187 3.81365 3.82018 3.82511 3.84789 3.85164 3.85627 3.86063 3.87910 3.88721 3.90926 3.96858 4.07092 4.08198 4.11342 4.15284 4.18162 4.23466 4.27722 4.29884 4.31253 4.35190 4.40605 4.53929 4.57388 4.62721 5.10311 5.12747 5.17015 5.23357 5.24547 5.44716 5.66392 5.78375 5.90042 23.56745 23.67497 23.74230 23.82484 23.83529 23.86988 23.88490 23.89748 23.91665 23.95513 23.96683 23.97193 23.99285 24.00431 24.01085 24.01997 24.22164 24.28459 25.13580 49.95761 50.02944 50.03499 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 O O O 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 H H H H H 0.169003 -0.324056 -0.380858 0.137027 0.069483 -0.228556 -0.680595 -0.290670 -0.722071 -0.120502 0.890694 -0.137329 -0.741082 -0.773389 -0.389963 0.083284 0.703759 -0.175599 -0.702112 -0.710371 1.107230 -1.107926 0.191371 0.188201 0.161273 0.162522 0.144612 0.161000 0.165241 0.154048 0.149502 0.224871 0.235318 0.228984 0.152383 0.167167 0.157800 0.160553 0.167958 0.164451 0.193095 0.195799 0.175571 0.210785 0.211616 0.200478 -0.00000 -2.2659 -2.6256 4.7350 5.8692 -138.1642 -126.4784 -142.0778 -16.7782 0.2860 -2.6872 -2.5907 9.0950 -6.5043 -16.7782 0.2860 -2.6872 -87.3684 -20.2770 31.3570 12.3040 -38.8706 33.7201 0.2890 12.4220 11.0123 32.8515 -5263.8315 -1930.4915 -1763.2335 -188.2405 27.4682 -21.2782 -17.1197 -34.4054 44.2622 -1218.2412 -1287.7387 -623.7907 4.6263 25.2922 -30.3785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Prallethrin_RS CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3917781 RMSD=2.695e-09 PG=C01 [X(C19H24O3)] 0 -0.6508914023 0.0344052154 1.1003345112 0 -1.7724300899 -1.5971671795 2.1661252383 0 3.2394075057 -1.9537452941 -0.0721985854 0 -3.2917204263 0.9632507888 -0.1238009973 0 -2.7121188719 -0.0549951821 -1.0583993587 0 -2.8908513284 -0.4024096019 0.4497549973 0 -2.519081276 2.2189278802 0.2308519222 0 -4.7921629697 1.1951830328 -0.1897530037 0 -1.3762122505 0.1013953053 -1.700082026 0 -1.7479747623 -0.7088146507 1.3264230759 0 -0.6332912775 -0.8965676894 -2.1973466927 0 0.5805582476 -0.3667802419 1.7617519612 0 0.6972264388 -0.6339038564 -2.8512568212 0 -1.0334628752 -2.3455675423 -2.1206469409 0 1.1627958312 -1.6556578591 1.1735108271 0 1.5917010064 0.7142269021 1.4442077664 0 2.6397603714 0.2216831234 0.7549316683 0 2.4632689272 -1.2208404623 0.5249401874 0 1.3476255093 2.1164947664 1.8697576582 0 3.843873552 0.9654313604 0.2358649308 0 3.5789575992 1.6145452882 -1.048485083 0 3.3375894879 2.1403656983 -2.1037152258 0 -3.4405613802 -0.5903428948 -1.6615831678 0 -3.7178386139 -1.0662664373 0.6700047377 0 -2.752872652 3.0059136113 -0.4938879781 0 -2.8169773293 2.5781800721 1.2210660021 0 -1.4428040107 2.0710147662 0.2365054209 0 -5.1707896224 1.5585798511 0.7712802571 0 -5.0226917494 1.9488200604 -0.9503015294 0 -5.3345607787 0.2812357395 -0.4455308272 0 -0.9885424552 1.1137788317 -1.7738896221 0 0.3912372687 -0.4338153558 2.8348409677 0 0.5050901992 -2.10042909 0.4252826354 0 1.3634504406 -2.4133398354 1.9339381252 0 0.9349423433 0.4313821634 -2.8881451942 0 1.502779736 -1.1423907666 -2.3084791723 0 0.7143349379 -1.028564624 -3.8748218445 0 -1.9344576342 -2.5097557915 -1.5277028212 0 -1.2053857088 -2.7514822584 -3.1254698429 0 -0.2236378033 -2.9411925182 -1.6832766349 0 1.1157825918 2.1515642409 2.9398486587 0 0.4730986679 2.5170105695 1.3465260969 0 2.1982370663 2.7675591915 1.6654030968 0 4.1666109425 1.7172692747 0.9622756033 0 4.6711949974 0.2587228255 0.1147740952 0 3.1287764866 2.6040388449 -3.0404693513 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6509,.0344,1.1003;-1.7724,-1.5972,2.1661;3.2394,-1.9537,-.0722;-3.2917,.9633,-.1238;-2.7121,-.055,-1.0584;-2.8909,-.4024,.4498;-2.5191,2.2189,.2309;-4.7922,1.1952,-.1898;-1.3762,.1014,-1.7001;-1.748,-.7088,1.3264;-.6333,-.8966,-2.1973;.5806,-.3668,1.7618;.6972,-.6339,-2.8513;-1.0335,-2.3456,-2.1206;1.1628,-1.6557,1.1735;1.5917,.7142,1.4442;2.6398,.2217,.7549;2.4633,-1.2208,.5249;1.3476,2.1165,1.8698;3.8439,.9654,.2359;3.579,1.6145,-1.0485;3.3376,2.1404,-2.1037;-3.4406,-.5903,-1.6616;-3.7178,-1.0663,.67;-2.7529,3.0059,-.4939;-2.817,2.5782,1.2211;-1.4428,2.071,.2365;-5.1708,1.5586,.7713;-5.0227,1.9488,-.9503;-5.3346,.2812,-.4455;-.9885,1.1138,-1.7739;.3912,-.4338,2.8348;.5051,-2.1004,.4253;1.3635,-2.4133,1.9339;.9349,.4314,-2.8881;1.5028,-1.1424,-2.3085;.7143,-1.0286,-3.8748;-1.9345,-2.5098,-1.5277;-1.2054,-2.7515,-3.1255;-.2236,-2.9412,-1.6833;1.1158,2.1516,2.9398;.4731,2.517,1.3465;2.1982,2.7676,1.6654;4.1666,1.7173,.9623;4.6712,.2587,.1148;3.1288,2.604,-3.0405; 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 Prallethrin_RS CONF11 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 1206 A 1074 A 1074 1540 1206 81 81 1887.2164173063 46 46 46 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 -0.0549417384 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.248508 0.000000 4.523494 5.500523 0.000000 3.055362 3.756028 7.153122 0.000000 2.986098 3.695791 6.324438 1.498745 0.000000 2.373074 2.371548 6.345010 1.534500 1.557938 0.000000 3.003044 4.343426 7.117811 1.516402 2.621099 2.656603 0.000000 4.490196 4.739849 8.627612 1.519694 2.577610 2.564422 2.528213 0.000000 2.893598 4.241422 5.308253 2.626143 1.490255 2.677639 3.085223 3.891810 0.000000 1.344278 1.222648 5.327286 2.698537 2.654135 1.472616 3.219714 3.897573 3.155056 0.000000 3.426620 4.563810 4.542210 3.850424 2.515347 3.513960 4.377061 5.069721 1.339826 3.700638 0.000000 1.454267 2.685875 3.598793 4.507642 4.346514 3.711238 4.317095 5.925726 4.004052 2.393442 4.174754 0.000000 4.228372 5.674610 3.990969 5.089363 3.895267 4.881042 5.289866 6.368874 2.482945 4.841243 1.505612 4.622209 0.000000 4.023102 4.413909 4.754691 4.476092 3.031992 3.719237 5.345206 5.512993 2.506388 3.882239 1.505198 4.646901 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4.799783 8.868340 2.177579 2.714012 2.690841 3.484117 1.093123 4.156292 4.121119 5.153447 6.346704 6.558007 5.310890 6.970545 7.192475 8.064394 8.000262 7.306186 9.229089 9.032833 9.022867 2.413642 2.382010 3.753841 3.793643 4.337540 1.771739 1.769998 0.000000 3.088725 4.846383 5.493725 2.837266 2.201971 3.295785 2.753705 4.121122 1.086580 3.675666 2.084949 4.141847 2.656489 3.476972 4.580961 4.144086 4.511691 4.759209 4.442892 5.235777 4.651778 4.458484 2.988150 4.263130 2.886423 3.802289 2.272519 4.915987 4.201185 4.620123 0.000000 2.076963 2.545982 4.344323 4.926412 4.993160 4.057305 4.720991 6.218476 4.896515 2.631953 5.156230 1.091722 5.697839 5.499221 2.201867 2.166328 3.132341 3.201307 2.889662 4.542385 5.425639 6.300535 5.909739 4.687325 5.726919 4.687113 4.048361 6.258120 7.022456 6.637537 5.053636 0.000000 2.519823 2.910482 2.783073 4.909521 4.090910 3.796879 5.276387 6.268989 3.592284 2.797311 3.102157 2.190293 3.594902 2.984794 1.090983 3.184528 3.171386 2.148970 4.536389 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7.347245 7.228175 3.403347 5.309553 3.063768 4.430895 1.770653 0.000000 5.267440 6.557465 4.657456 5.838319 4.540998 5.664927 6.152865 6.989013 3.221287 5.763520 2.155793 5.676867 1.097149 2.804715 5.106861 5.665613 5.167688 4.738528 6.579715 5.537850 4.814590 4.478884 4.727962 6.348309 6.303115 7.172646 5.582441 7.931852 7.094442 7.075645 3.450122 6.743715 4.436618 6.006717 1.775850 1.757279 0.000000 3.876452 3.808338 5.403380 3.984329 2.617413 3.044000 5.078853 4.866535 2.675717 3.379970 2.178034 4.662420 3.492331 1.091023 4.197501 5.626732 5.796089 5.021419 6.611883 6.969663 6.901975 7.053361 2.443444 3.177110 5.671083 5.849928 4.933317 5.684235 5.454308 4.530059 3.753048 5.361919 3.151681 4.782097 4.328343 3.780727 3.836535 0.000000 5.091763 5.445637 5.451150 5.211722 3.716728 4.597953 6.139680 6.087657 3.193716 4.928108 2.151607 5.723752 2.859941 1.097266 5.028951 6.380971 6.219516 5.396979 7.427474 7.114003 6.801912 6.753724 3.436495 4.853658 6.516713 7.063632 5.883513 7.034609 6.433974 5.781828 4.100492 6.591365 3.994677 5.684265 3.842909 3.254352 2.686131 1.772805 0.000000 4.096977 4.361543 3.945036 5.204784 3.861754 4.255499 5.963203 6.341265 3.253621 4.045418 2.147691 4.375220 2.745132 1.096302 3.425789 5.141858 4.914030 3.880116 6.377548 5.957303 5.968035 6.219433 3.984415 4.611152 6.571130 6.754561 5.504012 7.123701 6.890602 6.167462 4.127479 5.203691 2.384104 3.985188 3.764077 2.570425 3.056274 1.771227 1.754919 0.000000 3.314711 4.795144 5.516863 5.497647 5.958836 5.364370 4.533810 6.753732 5.651742 4.357295 6.224238 2.831331 6.439792 7.102962 4.197273 2.128234 3.289500 4.361263 1.095480 4.020065 4.718308 5.511269 7.032176 6.234623 5.242800 4.313098 3.723025 6.676474 7.270161 7.521027 5.265407 2.687039 4.977493 4.680977 6.079247 6.208450 7.530877 7.140790 8.137308 7.007389 0.000000 2.736292 4.758214 5.445448 4.330115 4.748104 4.543498 3.207292 5.641840 4.305458 3.916570 5.043377 2.915512 5.253558 6.159195 4.232822 2.123874 3.211376 4.313619 1.094980 3.873382 4.024535 4.500148 5.832761 5.555314 3.746070 3.293035 2.258703 5.753518 5.983475 6.476038 3.720544 3.305927 4.708552 5.044416 4.742951 5.273569 6.315993 6.271037 7.111475 6.281491 1.756494 0.000000 3.988354 5.921803 5.137510 6.049497 6.284704 6.117624 4.961051 7.401329 5.586735 5.269978 6.030275 3.528491 5.850060 7.135974 4.569348 2.152437 2.739596 4.156709 1.090498 2.828315 3.255921 3.987198 7.358015 7.119620 5.406740 5.038420 3.972921 7.520880 7.723604 8.208586 4.971850 3.857672 5.301128 5.254588 5.271474 5.618106 6.877980 7.424631 8.062067 7.047622 1.781956 1.772162 0.000000 5.104843 6.907022 3.925072 7.574616 7.385186 7.386710 6.744266 9.047617 6.357837 6.403188 6.313036 4.224003 5.666363 7.283668 4.521522 2.805087 2.147334 3.424197 2.988241 1.094117 2.097391 3.204152 8.371307 8.366483 7.187508 7.041210 5.667223 9.340702 9.389081 9.711662 5.867402 4.731502 5.316946 5.085643 5.188731 5.096223 6.546398 7.828842 8.095539 6.926362 3.661552 3.798588 2.339229 0.000000 5.417218 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6216,-1.0512,-.4138;-1.7596,-1.4188,-2.318;3.2505,.8012,-1.8414;-3.2524,-.2805,.9353;-2.6818,.973,.3443;-2.8651,-.2898,-.5495;-2.468,-1.0843,1.9542;-4.7505,-.3122,1.1887;-1.3439,1.5107,.721;-1.7259,-.9805,-1.1771;-.6102,2.3526,-.0192;.6054,-1.5065,-1.0479;.7234,2.8611,.4604;-1.0243,2.8322,-1.3846;1.1758,-.4702,-2.021;1.6271,-1.6216,.0632;2.671,-.7937,-.1394;2.4809,-.0323,-1.384;1.3962,-2.5497,1.2;3.8826,-.5934,.7349;3.625,.3463,1.8265;3.3896,1.1212,2.7167;-3.4148,1.7325,.0857;-3.6986,-.2431,-1.2396;-2.6937,-.7145,2.96;-2.7633,-2.1376,1.9121;-1.3932,-1.0301,1.8054;-5.1264,-1.3403,1.1622;-4.9731,.1035,2.1772;-5.3014,.2707,.446;-.9465,1.1946,1.6816;.4146,-2.4738,-1.5168;.5144,.3891,-2.1414;1.3685,-.8843,-3.013;.9713,2.4903,1.4572;1.5235,2.5551,-.2238;.7375,3.9578,.485;-1.9273,2.3438,-1.7539;-1.1992,3.9154,-1.3757;-.2205,2.6569,-2.1093;1.1638,-3.5532,.8271;.5259,-2.2208,1.7776;2.2531,-2.6061,1.872;4.2119,-1.5504,1.1505;4.7032,-.21,.12;3.186,1.8102,3.504; 0.4056909 0.2068405 0.1996435 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= 1074 RedAO= T EigKep= 1.06D-06 NBF= 1074 NBsUse= 1072 1.00D-06 EigRej= 8.45D-07 NBFU= 1072 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= 1191 1191 1191 1191 1191 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.398104840785 -964.454411252790 -0.056306412005 -964.454457740595 -0.000046487805 -964.454622877854 -0.000165137259 -964.454648153307 -0.000025275453 -964.454652086323 -0.000003933016 -964.454652240710 -0.000000154387 -964.454652272111 -0.000000031401 -964.454652273024 -0.000000000913 -964.454652273081 -0.000000000056 -964.454652273480 -0.000000000399 -964.454652273 11 9.598665383248e+02 -6.018994072483e+03 2.207508673949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412647802 LenY= 1411192160 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. PT20762.600S Thu Sep 5 05:50:39 2024 -19.17105 -19.11974 -19.11380 -10.30584 -10.26418 -10.24421 -10.21063 -10.20187 -10.19627 -10.19254 -10.18591 -10.18540 -10.18235 -10.17645 -10.17284 -10.17080 -10.16565 -10.15687 -10.15676 -10.15421 -10.15419 -10.15164 -1.11099 -1.04749 -1.02086 -0.88305 -0.87168 -0.80467 -0.80303 -0.76130 -0.74516 -0.73298 -0.70765 -0.69455 -0.68570 -0.68235 -0.67524 -0.63509 -0.58497 -0.56103 -0.55620 -0.54358 -0.52453 -0.51522 -0.49852 -0.49163 -0.48010 -0.47170 -0.46759 -0.46525 -0.46231 -0.44933 -0.43974 -0.43389 -0.42816 -0.42145 -0.41980 -0.41533 -0.40844 -0.40587 -0.39620 -0.39298 -0.38651 -0.38506 -0.37997 -0.37812 -0.36424 -0.36352 -0.35924 -0.35348 -0.34228 -0.32786 -0.31829 -0.30900 -0.29599 -0.28824 -0.28245 -0.27701 -0.26944 -0.26295 -0.23038 -0.06322 -0.01927 0.00023 0.00922 0.01199 0.01352 0.01611 0.02366 0.02453 0.03044 0.03425 0.03437 0.03994 0.04219 0.04692 0.04908 0.05351 0.05543 0.05897 0.06033 0.06166 0.06431 0.07296 0.07790 0.08030 0.08338 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4.75406 4.76239 4.79891 4.81112 4.82865 4.83196 4.85244 4.85510 4.86508 4.88192 4.88504 4.89800 4.94005 4.99027 5.00591 5.02321 5.03727 5.07177 5.08680 5.11079 5.11279 5.12721 5.15478 5.19814 5.22613 5.25913 5.34541 5.37669 5.39006 5.40927 5.43667 5.45728 5.49677 5.52270 5.53267 5.54858 5.55331 5.56231 5.56533 5.59022 5.60918 5.61464 5.63258 5.65970 5.68262 5.69081 5.70977 5.72633 5.75559 5.76176 5.77005 5.78083 5.79397 5.79713 5.80793 5.81383 5.82192 5.82978 5.83483 5.83566 5.84152 5.85889 5.86564 5.87782 5.88463 5.90545 5.92611 5.94613 6.01724 6.02647 6.04507 6.11736 6.13502 6.16166 6.31846 6.33631 6.39295 6.46537 6.63884 6.65177 6.72804 6.93851 7.03408 7.05081 7.12549 7.13989 7.14598 7.15995 7.18003 7.19426 7.22092 7.23260 7.23600 7.25280 7.27014 7.28744 7.29543 7.30754 7.32033 7.32363 7.32877 7.34883 7.36804 7.37194 7.38107 7.39969 7.40097 7.41039 7.41379 7.42714 7.43947 7.45222 7.45758 7.47712 7.49023 7.50396 7.51598 7.55639 7.57925 7.59423 7.62337 7.62940 7.63721 7.64927 7.65567 7.66879 7.69172 7.69965 7.71530 7.71923 7.72417 7.74423 7.78614 7.79319 7.81397 7.83256 7.84999 7.88388 7.89155 7.93179 7.94127 7.95294 7.99496 8.03230 8.04587 8.05270 8.06697 8.07166 8.08072 8.09392 8.11620 8.12436 8.12678 8.13219 8.14698 8.15331 8.19283 8.20448 8.25932 8.27886 8.28657 8.32897 8.39540 8.41380 8.43003 8.45882 8.50610 8.52729 8.54925 8.62467 8.64117 8.66464 8.71974 8.75657 8.76937 8.91261 9.04603 9.32745 14.41177 14.43126 14.45539 14.46491 14.52960 14.54193 14.62366 14.67831 14.69210 14.80643 14.81464 14.99421 15.06964 15.11079 15.25529 24.01483 24.23856 24.25400 24.33905 24.45608 24.46056 24.46389 24.52714 24.54066 24.56463 24.63980 24.65399 24.72178 24.77055 25.12637 25.15777 25.68364 25.75515 27.03918 50.28758 50.43142 50.50673 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 O O O 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 H H H H H -0.124718 -0.812971 -0.866531 0.086943 0.062562 -0.189283 -0.559465 -0.281888 -0.790427 0.449554 0.576642 0.226844 -0.579393 -0.649525 -0.112142 0.134164 0.468022 -0.132342 -0.560563 -0.454428 0.119486 -0.229469 0.146633 0.154844 0.149523 0.151873 0.218500 0.155242 0.156934 0.155578 0.157252 0.161276 0.255387 0.169710 0.157538 0.196529 0.159928 0.160544 0.160403 0.165063 0.179868 0.219250 0.156680 0.185935 0.184827 0.259610 -0.00000 -2.2365 -2.6060 4.7582 5.8680 -137.9330 -126.2565 -141.9422 -16.7181 0.2429 -2.6267 -2.5558 9.1207 -6.5650 -16.7181 0.2429 -2.6267 -84.9066 -20.3535 30.5529 12.3171 -38.7762 33.1977 0.1906 12.3726 10.9091 32.3711 -5261.2088 -1929.3773 -1761.5416 -187.0796 27.0071 -21.5513 -16.0923 -34.0422 44.9364 -1215.3137 -1286.0786 -623.0494 5.0494 24.5515 -29.8386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Prallethrin_RS CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4546523 RMSD=5.855e-09 Dipole=-0.8999862,2.112853,0.2360079 Quadrupole=-1.9751244,-1.7211785,3.6963029,4.902537,11.3760851,5.5977116 PG=C01 [X(C19H24O3)] 0 -0.6508914023 0.0344052154 1.1003345112 0 -1.7724300899 -1.5971671795 2.1661252383 0 3.2394075057 -1.9537452941 -0.0721985854 0 -3.2917204263 0.9632507888 -0.1238009973 0 -2.7121188719 -0.0549951821 -1.0583993587 0 -2.8908513284 -0.4024096019 0.4497549973 0 -2.519081276 2.2189278802 0.2308519222 0 -4.7921629697 1.1951830328 -0.1897530037 0 -1.3762122505 0.1013953053 -1.700082026 0 -1.7479747623 -0.7088146507 1.3264230759 0 -0.6332912775 -0.8965676894 -2.1973466927 0 0.5805582476 -0.3667802419 1.7617519612 0 0.6972264388 -0.6339038564 -2.8512568212 0 -1.0334628752 -2.3455675423 -2.1206469409 0 1.1627958312 -1.6556578591 1.1735108271 0 1.5917010064 0.7142269021 1.4442077664 0 2.6397603714 0.2216831234 0.7549316683 0 2.4632689272 -1.2208404623 0.5249401874 0 1.3476255093 2.1164947664 1.8697576582 0 3.843873552 0.9654313604 0.2358649308 0 3.5789575992 1.6145452882 -1.048485083 0 3.3375894879 2.1403656983 -2.1037152258 0 -3.4405613802 -0.5903428948 -1.6615831678 0 -3.7178386139 -1.0662664373 0.6700047377 0 -2.752872652 3.0059136113 -0.4938879781 0 -2.8169773293 2.5781800721 1.2210660021 0 -1.4428040107 2.0710147662 0.2365054209 0 -5.1707896224 1.5585798511 0.7712802571 0 -5.0226917494 1.9488200604 -0.9503015294 0 -5.3345607787 0.2812357395 -0.4455308272 0 -0.9885424552 1.1137788317 -1.7738896221 0 0.3912372687 -0.4338153558 2.8348409677 0 0.5050901992 -2.10042909 0.4252826354 0 1.3634504406 -2.4133398354 1.9339381252 0 0.9349423433 0.4313821634 -2.8881451942 0 1.502779736 -1.1423907666 -2.3084791723 0 0.7143349379 -1.028564624 -3.8748218445 0 -1.9344576342 -2.5097557915 -1.5277028212 0 -1.2053857088 -2.7514822584 -3.1254698429 0 -0.2236378033 -2.9411925182 -1.6832766349 0 1.1157825918 2.1515642409 2.9398486587 0 0.4730986679 2.5170105695 1.3465260969 0 2.1982370663 2.7675591915 1.6654030968 0 4.1666109425 1.7172692747 0.9622756033 0 4.6711949974 0.2587228255 0.1147740952 0 3.1287764866 2.6040388449 -3.0404693513