Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Prallethrin_RS CONF1 octanol EM64L-G16RevC.01 5-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:-.625,-.045,1.0579;-1.8171,-1.5805,2.1444;3.2081,-2.0192,-.006;-3.2047,.9937,-.1417;-2.671,-.0315,-1.0823;-2.8604,-.3836,.3986;-2.3988,2.2184,.2197;-4.6879,1.2799,-.2033;-1.3389,.0875,-1.7284;-1.7396,-.7282,1.2876;-.6298,-.9312,-2.2203;.5551,-.4071,1.781;.6804,-.7047,-2.9108;-1.0646,-2.3609,-2.1225;1.1751,-1.7101,1.287;1.5632,.6594,1.4406;2.6086,.1587,.769;2.4447,-1.2866,.5854;1.351,2.0789,1.8228;3.7835,.9174,.2316;3.4262,1.707,-.9414;3.1044,2.3555,-1.901;-3.4211,-.5191,-1.6998;-3.7186,-1.0115,.6082;-2.6067,2.5282,1.2458;-1.3243,2.0953,.1206;-2.6895,3.0444,-.4328;-5.0544,1.6608,.7521;-4.9006,2.0336,-.9644;-5.2672,.389,-.4499;-.9353,1.0898,-1.8387;.345,-.4186,2.8538;.5305,-2.2724,.6093;1.425,-2.3768,2.1148;.9346,.3535,-2.9764;1.4948,-1.2135,-2.3876;.6671,-1.1114,-3.9258;-1.9253,-2.5053,-1.4708;-1.324,-2.7574,-3.1086;-.2514,-2.9878,-1.747;.3677,2.247,2.2584;1.4638,2.7429,.9642;2.0965,2.3871,2.5603;4.1866,1.5833,.9998;4.5869,.2237,-.0279;2.8241,2.9314,-2.7543; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476383/Gau-2876872.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476383/" 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 CONF1 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 1.3273 1.4306 1.2111 1.2121 1.4902 1.519 1.5099 1.5117 1.5339 1.4853 1.0871 1.4715 1.0839 1.0918 1.086 1.092 1.092 1.092 1.0909 1.3352 1.0861 1.4982 1.4976 1.5252 1.5065 1.0933 1.0903 1.0935 1.0936 1.0892 1.094 1.0932 1.5111 1.0913 1.0919 1.3397 1.4853 1.4661 1.4983 1.0885 1.0912 1.093 1.4584 1.0935 1.0927 1.202 1.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 118.3584 121.19 117.1199 121.9581 114.1115 112.3271 122.7281 114.8329 123.3074 111.1119 114.0631 126.8617 114.4958 122.885 114.6719 110.5231 110.6961 114.48 109.1751 107.8352 107.2302 107.1268 111.0795 110.5016 112.0661 107.6728 107.7241 107.6135 125.1324 116.8355 117.9889 122.5744 114.4889 122.9252 121.2603 123.3756 115.3632 112.815 104.99 109.8856 105.0437 112.7652 110.9692 112.2329 111.1311 111.1538 107.8591 107.9356 106.2661 113.2734 110.8528 110.7278 107.6849 107.8351 106.1479 104.6276 113.6594 111.6598 110.6293 109.3182 106.9362 111.7732 121.5192 126.7045 110.1155 127.0488 122.8211 125.8977 125.9053 108.1846 112.3109 111.3623 110.2262 108.3186 107.6131 106.7814 111.744 110.209 109.8863 109.0057 109.4413 106.4053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 178.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2942 179.7876 180.0392 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 5.0543 -173.7482 73.7874 -172.3751 -52.9809 -0.6767 -146.9279 143.3213 -2.9298 -1.1234 144.2782 -141.4569 3.9446 -147.3234 -25.1991 94.8613 -73.8416 48.2827 168.3431 67.1197 -170.756 -50.6956 154.3397 -86.2222 33.7886 85.5748 -154.987 -34.9762 -58.5895 60.8487 -179.1405 -4.4725 -143.622 136.4855 -2.664 157.7069 -24.74 84.1348 -98.3121 -55.8091 121.7439 -36.3352 144.8671 36.5454 -142.2524 177.1507 -1.6471 177.2206 -3.1408 -0.3067 179.3318 -1.8211 119.0546 -122.8111 178.513 -60.6114 57.523 -9.6165 111.5623 -130.8983 170.0416 -68.7796 48.7597 108.9453 -11.8441 -132.9215 -4.8596 -125.649 113.2735 -125.8343 113.3763 -7.7012 -115.6955 63.7026 3.4893 -177.1126 125.6375 -54.9644 -176.4577 4.767 -53.678 127.5468 63.8256 -114.9496 -0.4769 178.1538 -179.8369 -1.2062 -6.1779 -127.8664 113.8063 173.1249 51.4364 -66.8908 178.414 -2.8109 -0.2855 178.4896 -73.261 48.0996 165.0485 105.2089 -133.4304 -16.4815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1897.2020789221 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= 1.40D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.25D-07 NBFU= 627 Berny optimization. local minimum Step number 88 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00072 0.00109 0.00165 0.00256 0.00511 0.00589 0.00627 0.00998 0.01175 0.01431 0.01584 0.01600 0.01935 0.02000 0.02184 0.02355 0.02429 0.03233 0.03477 0.03608 0.04096 0.04146 0.04233 0.04627 0.04829 0.05283 0.05605 0.05651 0.05684 0.05798 0.05883 0.06054 0.06551 0.06846 0.06993 0.07242 0.07306 0.07359 0.07457 0.07576 0.07922 0.08393 0.08551 0.09002 0.09531 0.09727 0.09901 0.10923 0.11289 0.13256 0.14752 0.15231 0.15553 0.15751 0.15830 0.15950 0.15983 0.16019 0.16042 0.16045 0.16069 0.16113 0.16183 0.16280 0.16329 0.16388 0.16504 0.16700 0.18094 0.19064 0.19338 0.21945 0.21972 0.22892 0.23328 0.24228 0.24596 0.24964 0.25294 0.25565 0.26468 0.27128 0.29051 0.29554 0.30176 0.30292 0.31086 0.31581 0.31764 0.31977 0.32792 0.33104 0.33402 0.33802 0.33949 0.34245 0.34360 0.34383 0.34425 0.34458 0.34520 0.34571 0.34587 0.34606 0.34626 0.34641 0.34680 0.34844 0.34921 0.34998 0.35050 0.35117 0.35152 0.35234 0.35367 0.35529 0.35579 0.36192 0.37285 0.37751 0.38466 0.39959 0.42793 0.47485 0.57365 0.59317 0.62145 0.73327 0.98827 1.00609 1.04618 -1.07621679e-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 2.54031 2.74812 2.31047 2.31143 2.83221 2.89979 2.86559 2.87181 2.94405 2.81618 2.05369 2.78285 2.04678 2.06865 2.05302 2.06944 2.06923 2.06970 2.06570 2.53191 2.05334 2.84520 2.84440 2.89458 2.86081 2.06307 2.06379 2.07190 2.07331 2.06174 2.07353 2.07172 2.86649 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 2.05113 2.10761 2.04705 2.11348 1.99320 1.96800 2.14585 2.00598 2.14488 1.92897 1.99715 2.22739 2.00649 2.13369 2.00549 1.92195 1.92266 1.97495 1.90871 1.88553 1.88043 1.88894 1.93260 1.92088 1.95245 1.88422 1.88732 1.88429 2.18794 2.03404 2.06115 2.13357 2.00228 2.14661 2.11910 2.15402 2.00978 1.95993 1.84755 1.89352 1.84047 1.97327 1.94527 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-0.00013 -0.00012 -0.00011 -0.00014 -0.00013 0.00007 0.00004 0.00006 0.00003 0.00007 0.00005 0.00009 0.00010 0.00013 0.00014 0.00011 0.00012 0.00000 -0.00000 0.00003 0.00003 -0.00015 -0.00016 -0.00014 -0.00019 -0.00019 -0.00017 -0.00006 -0.00007 -0.00005 -0.00007 -0.00015 -0.00014 -0.00015 -0.00015 -0.00015 -0.00015 2.54031 2.74813 2.31047 2.31143 2.83221 2.89979 2.86559 2.87181 2.94406 2.81619 2.05369 2.78285 2.04678 2.06865 2.05301 2.06945 2.06923 2.06970 2.06570 2.53191 2.05334 2.84520 2.84441 2.89458 2.86081 2.06306 2.06379 2.07189 2.07331 2.06174 2.07353 2.07171 2.86649 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 2.05113 2.10761 2.04705 2.11348 1.99320 1.96799 2.14586 2.00597 2.14490 1.92896 1.99715 2.22739 2.00648 2.13370 2.00548 1.92195 1.92267 1.97495 1.90871 1.88553 1.88042 1.88893 1.93261 1.92088 1.95245 1.88422 1.88732 1.88429 2.18794 2.03403 2.06116 2.13358 2.00228 2.14660 2.11911 2.15401 2.00978 1.95993 1.84755 1.89352 1.84046 1.97327 1.94528 1.95756 1.93195 1.93503 1.88512 1.89228 1.85831 1.97373 1.92955 1.92514 1.88876 1.88751 1.85468 1.82233 1.95757 1.96740 1.91816 1.91679 1.88124 1.94522 2.09924 2.23861 1.92302 2.23571 2.12432 2.19074 2.19894 1.89340 1.92282 1.91730 1.96244 1.86087 1.90605 1.89131 1.95677 1.92414 1.89994 1.90850 1.90297 1.86931 3.12128 3.14626 3.14550 3.14437 0.14328 -2.95842 1.24090 -3.04268 -0.95295 -0.01295 -2.58991 2.50801 -0.06895 -0.04416 2.51987 -2.48807 0.07596 -2.66283 -0.55022 1.55679 -1.37929 0.73332 2.84033 1.07371 -3.09686 -0.98985 2.67998 -1.52131 0.57341 1.46799 -2.73330 -0.63858 -1.03436 1.04753 -3.14093 -0.08849 -2.49447 2.35798 -0.04800 2.76800 -0.38528 1.48670 -1.66659 -0.93566 2.19424 -0.59201 2.58980 0.66843 -2.43293 3.10482 0.00345 3.12178 -0.04674 -0.00795 3.10671 -0.03310 2.07368 -2.15122 3.13332 -1.04309 1.01520 -0.10677 2.01415 -2.22287 3.00944 -1.15283 0.89334 1.98211 -0.09411 -2.22136 -0.02182 -2.09804 2.05789 -2.15138 2.05558 -0.07166 -2.06803 1.05857 0.01221 3.13880 2.15973 -0.99686 -3.13246 0.02450 -1.02969 2.12727 1.03706 -2.08916 0.00349 3.12749 -3.12161 0.00239 0.91051 -1.13445 3.04098 -2.24885 1.98937 -0.11838 3.13888 -0.01817 0.01356 3.13969 -1.45240 0.67825 2.72392 1.66978 -2.48276 -0.43708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000638 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.499652e-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 1.4542 1.2226 1.2232 1.4987 1.5345 1.5164 1.5197 1.5579 1.4903 1.0868 1.4726 1.0831 1.0947 1.0864 1.0951 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 45 117.521 120.7571 117.2874 121.0933 114.2022 112.7578 122.9481 114.9342 122.8924 110.5221 114.4284 127.6203 114.9633 122.2516 114.9059 110.1196 110.1603 113.1564 109.3613 108.0328 107.7404 108.2281 110.73 110.0582 111.8671 107.9579 108.1353 107.9621 125.36 116.5417 118.0951 122.2448 114.722 122.9914 121.4156 123.4161 115.1519 112.2958 105.857 108.4908 105.4511 113.0598 111.4559 112.1596 110.6925 110.8694 108.0085 108.4201 106.4739 113.0865 110.5552 110.302 108.2182 108.1457 106.2652 104.4114 112.1591 112.7242 109.902 109.8249 107.788 111.453 120.2779 128.2625 110.181 128.0962 121.7151 125.5199 125.9896 108.484 110.1682 109.8541 112.4397 106.6202 109.2084 108.3648 112.1146 110.2449 108.8583 109.3491 109.0327 107.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 178.8348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2682 180.2231 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 8.2119 -169.5023 71.0972 -174.3328 -54.6008 -0.7411 -148.3907 143.6994 -3.9503 -2.531 144.3774 -142.5568 4.3516 -152.571 -31.5276 89.1958 -79.0299 42.0135 162.7369 61.517 -177.4395 -56.7161 153.5478 -87.1685 32.8505 84.1061 -156.6102 -36.5912 -59.2681 60.0156 -179.9654 -5.0706 -142.9228 135.1017 -2.7505 158.6008 -22.0679 85.188 -95.4808 -53.6027 125.7286 -33.9178 148.3872 38.3003 -139.3948 177.8947 0.1996 178.8679 -2.6788 -0.454 177.9993 -1.9049 118.8034 -123.2646 179.5213 -59.7704 58.1616 -6.1033 115.4171 -127.3462 172.4384 -66.0412 51.1955 113.5727 -5.3844 -127.267 -1.2447 -120.2018 117.9155 -123.2586 117.7843 -4.0983 -118.4936 60.6489 0.6957 179.8383 123.7389 -57.1185 -179.4819 1.3981 -59.0043 121.8757 59.4128 -119.7073 0.1997 179.1919 -178.8572 0.135 52.1774 -64.9901 174.2433 -128.839 113.9935 -6.773 179.8479 -1.0373 0.7802 179.895 -83.2076 38.869 156.0775 95.6804 -142.243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0548759982 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:-.625,-.045,1.0579;-1.8171,-1.5805,2.1444;3.2081,-2.0192,-.006;-3.2047,.9937,-.1417;-2.671,-.0315,-1.0823;-2.8604,-.3835,.3986;-2.3988,2.2184,.2197;-4.6879,1.2799,-.2033;-1.3389,.0875,-1.7284;-1.7396,-.7282,1.2876;-.6298,-.9312,-2.2203;.5551,-.407,1.781;.6804,-.7047,-2.9108;-1.0646,-2.3609,-2.1225;1.1751,-1.7101,1.287;1.5632,.6594,1.4406;2.6086,.1587,.769;2.4447,-1.2866,.5854;1.351,2.0789,1.8228;3.7836,.9174,.2316;3.4262,1.707,-.9414;3.1044,2.3555,-1.901;-3.4212,-.5191,-1.6997;-3.7187,-1.0115,.6082;-2.6067,2.5282,1.2458;-1.3244,2.0953,.1206;-2.6895,3.0444,-.4328;-5.0544,1.6609,.7521;-4.9006,2.0336,-.9643;-5.2672,.389,-.4499;-.9353,1.0898,-1.8387;.345,-.4186,2.8538;.5305,-2.2724,.6093;1.425,-2.3768,2.1148;.9346,.3535,-2.9764;1.4948,-1.2135,-2.3876;.6671,-1.1114,-3.9258;-1.9253,-2.5053,-1.4708;-1.3241,-2.7574,-3.1086;-.2514,-2.9878,-1.747;.3677,2.247,2.2584;1.4638,2.7429,.9642;2.0965,2.3871,2.5603;4.1866,1.5833,.9997;4.5869,.2237,-.0279;2.8241,2.9314,-2.7543; 0.000000 2.226940 0.000000 4.440904 5.483479 0.000000 3.028665 3.711950 7.086596 0.000000 2.960836 3.679715 6.298621 1.490211 0.000000 2.355043 2.359923 6.298049 1.518981 1.533897 0.000000 2.995309 4.298219 7.031686 1.509895 2.613623 2.648582 0.000000 4.455635 4.683513 8.559690 1.511745 2.561253 2.543389 2.509867 0.000000 2.879360 4.243804 5.299076 2.611533 1.485275 2.657256 3.075495 3.868183 0.000000 1.327299 1.211060 5.274409 2.674753 2.639919 1.471496 3.202668 3.866178 3.149950 0.000000 3.395880 4.569714 4.562430 3.828405 2.504255 3.483472 4.359223 5.042363 1.335205 3.684894 0.000000 1.430623 2.671389 3.581997 4.449180 4.329824 3.684758 4.249251 5.854228 4.018485 2.369024 4.205894 0.000000 4.229596 5.706068 4.068708 5.064283 3.876668 4.857214 5.274989 6.331451 2.470512 4.845940 1.498182 4.702895 0.000000 3.958657 4.402422 4.780315 4.444928 3.014750 3.672976 5.313694 5.483308 2.495089 3.840549 1.497561 4.655974 2.531672 0.000000 2.462751 3.115277 2.429063 5.341744 4.819070 4.339837 5.417032 6.747953 4.317910 3.075629 4.020618 1.525215 4.344706 4.130858 0.000000 2.330447 4.115677 3.460214 5.034715 4.977017 4.662810 4.429270 6.493312 4.334977 3.585695 4.554278 1.506462 4.644827 5.359354 2.405921 0.000000 3.252940 4.950126 2.388129 5.943219 5.598045 5.508350 5.442285 7.445900 4.671779 4.467975 4.539955 2.358258 4.243121 5.310497 2.411568 1.339679 0.000000 3.344814 4.547441 1.212108 6.135501 5.525103 5.384649 5.989819 7.621161 4.643054 4.279372 4.177409 2.402834 3.959109 4.560862 1.511060 2.301157 1.466144 0.000000 3.000130 4.850905 4.856698 5.078514 5.391644 5.082113 4.080507 6.419607 4.879803 4.209248 5.415822 2.610547 5.532176 6.411852 3.830661 1.485279 2.525737 3.748854 0.000000 4.587445 6.423831 3.001913 6.998663 6.654941 6.772212 6.317762 8.490316 5.547116 5.859043 5.376520 3.818092 4.704837 6.308215 3.849875 2.541303 1.498274 2.603015 3.130219 0.000000 4.845530 6.915336 3.847969 6.716960 6.341774 6.759253 5.961570 8.158752 5.093973 6.130572 5.004647 4.485973 4.151382 6.173295 4.659317 3.200340 2.447637 3.500893 3.476472 1.458449 0.000000 5.331628 7.488566 4.768580 6.689928 6.302670 6.954842 5.899291 8.047292 4.991684 6.568151 4.984824 5.261924 4.032405 6.298722 5.514885 4.051951 3.492889 4.458969 4.125281 2.660298 1.202031 0.000000 3.955696 4.298497 7.004659 2.182469 1.087080 2.176189 3.496159 2.660875 2.168982 3.434438 2.869268 5.285721 4.280642 3.020647 5.609297 6.007850 6.550763 6.341836 6.475447 7.596166 7.239953 7.133527 0.000000 3.272134 2.509934 7.026505 2.201699 2.217141 1.083910 3.510722 2.616967 3.511504 2.111518 4.189052 4.472798 5.641705 4.039959 4.989727 5.602031 6.436615 6.169497 6.060299 7.755374 7.800028 8.011691 2.378532 0.000000 3.253275 4.279325 7.487117 2.153403 3.460629 3.043055 1.091840 2.826540 4.050889 3.370084 5.281052 4.347298 6.207539 6.134025 5.680332 4.573653 5.748180 6.364365 4.024695 6.667712 6.469474 6.522965 4.315719 3.764644 0.000000 2.439025 4.225018 6.122753 2.195022 2.789945 2.929447 1.086001 3.476071 2.729507 3.083280 3.888736 3.542793 4.587854 4.995677 4.699861 3.484581 4.431643 5.085206 3.171026 5.243141 4.883279 4.875301 3.813863 3.952609 1.760071 0.000000 4.003586 5.365933 7.784772 2.134365 3.143764 3.531466 1.092046 2.675781 3.499338 4.253747 4.821086 5.228836 5.617116 5.891718 6.363738 5.223307 6.151537 6.793660 4.727094 6.845825 6.280814 6.016585 3.852160 4.312023 1.758138 1.752273 0.000000 4.756348 4.788042 9.076647 2.159905 3.451044 3.019613 2.765226 1.091960 4.736348 4.120925 5.927200 6.066400 7.204218 6.352678 7.103202 6.728245 7.808898 8.059241 6.507686 8.884420 8.648162 8.607442 3.664897 2.991093 2.643312 3.807996 2.985171 0.000000 5.166317 5.677536 9.115597 2.152710 3.041324 3.444193 2.774021 1.091992 4.129949 4.763455 5.348623 6.577132 6.514210 5.947100 7.483150 7.032293 7.931510 8.208471 6.844941 8.836932 8.333280 8.066119 3.040711 3.625262 3.223568 3.737738 2.488701 1.763183 0.000000 4.900204 4.744823 8.821963 2.171324 2.705020 2.666382 3.467384 1.090934 4.142091 4.087939 5.136487 6.285733 6.528900 5.293564 6.994745 7.092382 7.972973 7.959473 7.198743 9.091787 8.806502 8.721095 2.407234 2.340779 3.811803 4.333976 3.700851 1.762904 1.761687 0.000000 3.126372 4.875772 5.494721 2.835372 2.200466 3.298813 2.766268 4.097823 1.086081 3.704785 2.079291 4.190960 2.642008 3.464760 4.697094 4.145048 4.497384 4.790402 4.428559 5.155931 4.495426 4.233843 2.964346 4.260243 3.791616 2.236325 2.978907 4.899514 4.168813 4.602749 0.000000 2.075067 2.554948 4.351775 4.854691 4.973836 4.037811 4.628253 6.128654 4.908037 2.625721 5.192313 1.093263 5.781442 5.524749 2.193621 2.154863 3.131172 3.210601 2.883135 4.526033 5.330672 6.157811 5.910057 4.680545 4.470093 4.071524 5.657056 6.155838 6.935989 6.562306 5.092559 0.000000 2.549067 2.889030 2.758950 5.018350 4.258292 3.887265 5.375861 6.364813 3.811730 2.828120 3.339455 2.202989 3.856289 3.164598 1.091314 3.217595 3.202248 2.153195 4.591240 4.571642 5.159949 5.860359 4.901172 4.432312 5.770012 4.770403 6.302605 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4.121159 5.153397 6.346692 6.557959 5.310862 6.970522 7.192478 8.064607 8.000564 7.306022 9.229389 9.033298 9.023450 2.413584 2.382068 3.793669 4.337536 3.753804 1.771737 1.769996 0.000000 3.088668 4.846278 5.494359 2.837250 2.201971 3.295751 2.753700 4.121136 1.086579 3.675588 2.084945 4.141691 2.656464 3.476970 4.580839 4.143961 4.511921 4.759563 4.442515 5.236154 4.652290 4.459080 2.988151 4.263106 3.802270 2.272478 2.886490 4.916018 4.201262 4.620081 0.000000 2.076951 2.546100 4.344083 4.926429 4.993180 4.057364 4.720970 6.218493 4.896490 2.632022 5.156268 1.091727 5.697725 5.499355 2.201844 2.166280 3.132176 3.201113 2.889723 4.542212 5.425557 6.300501 5.909786 4.687402 4.687055 4.048332 5.726897 6.258096 7.022444 6.637627 5.053525 0.000000 2.519752 2.910601 2.783144 4.909351 4.090703 3.796834 5.276151 6.268863 3.591902 2.797316 3.101807 2.190230 3.594360 2.984706 1.090985 3.184296 3.171177 2.148923 4.536114 4.536599 5.041523 5.691770 4.711914 4.354649 5.792786 4.607414 6.126236 6.761788 6.988780 6.366428 4.170657 2.932088 0.000000 3.277661 3.248173 2.784722 6.107584 5.578753 4.933778 6.279329 7.444321 5.199331 3.599013 4.832517 2.197994 5.148440 4.710356 1.092055 3.174123 3.156528 2.148748 4.530591 4.522639 5.479756 6.398060 6.270982 5.406208 6.549538 5.555568 7.225265 7.734210 8.253798 7.601352 5.631851 2.382309 1.763740 0.000000 4.310604 6.081945 4.351708 5.078280 4.109191 5.145242 4.985355 6.376841 2.619489 5.124526 2.167947 4.731205 1.092110 3.489283 4.572216 4.390999 4.028124 4.088959 5.064123 4.302520 3.431982 3.051334 4.657569 6.045803 5.964166 4.255066 5.095192 7.207074 6.446047 6.730105 2.325268 5.813519 4.191657 5.615068 0.000000 4.200141 5.563464 2.946092 5.673764 4.528736 5.239991 5.824018 7.041126 3.194507 4.895428 2.153035 4.244477 1.096400 2.813558 3.535695 4.187368 3.540787 2.993001 5.300554 4.049412 3.673866 3.765869 5.015914 6.010845 6.704978 5.047422 6.213660 7.830299 7.347182 7.228028 3.403133 5.309178 3.063093 4.430608 1.770639 0.000000 5.267458 6.557283 4.658089 5.838447 4.541134 5.664980 6.153001 6.989194 3.221407 5.763457 2.155813 5.676683 1.097146 2.804631 5.106627 5.665434 5.167785 4.738767 6.579385 5.538099 4.814688 4.478811 4.728116 6.348361 7.172748 5.582525 6.303347 7.932006 7.094758 7.075752 3.450272 6.743551 4.435992 6.006368 1.775853 1.757288 0.000000 3.876869 3.808632 5.404342 3.984382 2.617405 3.044178 5.078966 4.866499 2.675711 3.380295 2.178033 4.662821 3.492348 1.091024 4.197921 5.627090 5.796653 5.022157 6.612057 6.970254 6.902410 7.053645 2.443279 3.177247 5.850057 4.933482 5.671147 5.684186 5.454303 4.529945 3.753047 5.362400 3.152052 4.782163 4.328356 3.780887 3.836438 0.000000 5.091956 5.445708 5.451760 5.211981 3.716991 4.598214 6.139889 6.087968 3.193841 4.928270 2.151600 5.723777 2.859812 1.097264 5.028918 6.380945 6.219680 5.397301 7.427305 7.114218 6.801959 6.753613 3.436814 4.853959 7.063832 5.883661 6.516949 7.034869 6.434381 5.782114 4.100575 6.591463 3.994483 5.683939 3.842754 3.254348 2.685894 1.772812 0.000000 4.096894 4.361153 3.945786 5.204601 3.861593 4.255268 5.963062 6.341073 3.253527 4.045153 2.147696 4.375078 2.745253 1.096306 3.425679 5.141786 4.914228 3.880495 6.377343 5.957620 5.968190 6.219443 3.984267 4.610892 6.754368 5.503893 6.571051 7.123431 6.890528 6.167235 4.127402 5.203553 2.383835 3.984772 3.764213 2.570681 3.056307 1.771223 1.754914 0.000000 3.314619 4.795318 5.516785 5.497460 5.958670 5.364307 4.533538 6.753540 5.651532 4.357325 6.224125 2.831399 6.439531 7.102975 4.197364 2.128224 3.289416 4.361224 1.095484 4.019911 4.718261 5.511285 7.032027 6.234602 4.312836 3.722740 5.242476 6.676322 7.269863 7.520914 5.265066 2.687175 4.977408 4.681342 6.079076 6.207936 7.530610 7.141090 8.137261 7.007254 0.000000 2.736107 4.758199 5.445560 4.329834 4.747791 4.543293 3.207009 5.641577 4.305103 3.916453 5.043093 2.915455 5.253176 6.158990 4.232748 2.123900 3.211490 4.313688 1.094977 3.873566 4.024835 4.500499 5.832443 5.555135 3.292848 2.258381 3.745767 5.753350 5.983134 6.475788 3.720096 3.305958 4.708151 5.044508 4.742670 5.272940 6.315651 6.271045 7.111231 6.281169 1.756489 0.000000 3.988244 5.921855 5.137498 6.049252 6.284444 6.117482 4.960776 7.401084 5.586417 5.269927 6.030027 3.528500 5.849663 7.135833 4.569367 2.152440 2.739586 4.156706 1.090498 2.828280 3.255861 3.987126 7.357747 7.119508 5.038208 3.972632 5.406414 7.520718 7.723266 8.208369 4.971411 3.857732 5.300803 5.254950 5.271169 5.617469 6.877567 7.424744 8.061805 7.047415 1.781949 1.772168 0.000000 5.104909 6.907003 3.925102 7.574707 7.385340 7.386802 6.744334 9.047698 6.358031 6.403227 6.313310 4.223973 5.666572 7.283961 4.521576 2.805057 2.147336 3.424230 2.988173 1.094117 2.097390 3.204152 8.371474 8.366563 7.041206 5.667300 7.187627 9.340760 9.389171 9.711757 5.867547 4.731309 5.316751 5.086025 5.189130 5.096169 6.546535 7.829337 8.095669 6.926604 3.661301 3.798678 2.339177 0.000000 5.417465 7.012330 2.642009 7.997972 7.483008 7.598605 7.453950 9.514848 6.316398 6.603960 5.901361 4.453883 5.039183 6.658142 4.134621 3.384986 2.130247 2.689334 4.192516 1.094788 2.093909 3.200137 8.347795 8.511449 7.917082 6.378464 7.939885 9.949449 9.898059 10.021856 6.028059 5.117997 4.797662 4.625246 4.797463 4.228224 5.765167 7.349036 7.355352 6.118726 4.919638 4.923690 3.848891 1.760748 0.000000 6.167601 8.293546 5.440114 7.241019 6.717319 7.580478 6.539091 8.536204 5.325361 7.337019 5.207635 6.195191 4.053522 6.532087 6.305895 5.103556 4.507708 5.270979 5.246090 3.732391 2.269307 1.065881 7.434301 8.609453 7.316179 5.650753 6.422948 9.193579 8.441604 9.152563 4.558848 7.158343 6.404524 7.282355 3.091441 4.148548 4.440614 7.353740 6.889841 6.620301 6.326291 5.129315 4.799720 4.229127 4.223174 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:-.6217,1.0513,.4138;-1.7595,1.4186,2.318;3.2509,-.8007,1.8417;-3.2525,.2806,-.9352;-2.6819,-.973,-.3443;-2.8652,.2898,.5495;-2.4682,1.0844,-1.9542;-4.7506,.3123,-1.1885;-1.3441,-1.5106,-.721;-1.7259,.9804,1.1771;-.6104,-2.3526,.0191;.6054,1.5064,1.0478;.7232,-2.861,-.4605;-1.0244,-2.8323,1.3844;1.1757,.4701,2.0209;1.6271,1.6214,-.0634;2.6711,.7938,.1394;2.4811,.0325,1.3841;1.396,2.5493,-1.2003;3.8828,.5936,-.7349;3.6254,-.3464,-1.8263;3.3901,-1.1215,-2.7163;-3.415,-1.7324,-.0857;-3.6986,.2431,1.2397;-2.7634,2.1377,-1.912;-1.3934,1.0302,-1.8054;-2.6939,.7147,-2.9599;-5.1265,1.3404,-1.1619;-4.9733,-.1032,-2.1771;-5.3015,-.2707,-.4459;-.9467,-1.1945,-1.6816;.4147,2.4737,1.5166;.5146,-.3894,2.1408;1.3681,.884,3.013;.971,-2.4904,-1.4575;1.5234,-2.5548,.2235;.7375,-3.9578,-.485;-1.9276,-2.3442,1.7537;-1.1991,-3.9156,1.3756;-.2208,-2.6568,2.1092;1.1637,3.5529,-.8276;.5257,2.2205,-1.7777;2.2529,2.6057,-1.8724;4.2119,1.5506,-1.1507;4.7035,.2105,-.1198;3.1867,-1.8108,-3.5035; 0.4057097 0.2068255 0.1996287 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= 647 646 646 647 647 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= 647 646 646 646 647 MxSgAt= 46 MxSgA2= 46. 1 -7.62384354e-01 -1.24718074e+00 1.71467747e+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 0.001067239 0.009412021 -0.006683701 -0.000826408 -0.013537205 0.013213031 0.010454798 -0.011388373 -0.008475354 -0.002394309 0.005967379 -0.000464337 0.000364819 -0.000429318 -0.009065155 -0.001788012 -0.006964986 0.006684691 0.003385448 0.003396408 0.000543619 -0.004343790 0.000131836 -0.000067852 -0.000311230 0.002599086 -0.001202918 -0.009547992 0.005306376 -0.007596363 0.000713437 0.000000428 -0.001209885 0.007517777 -0.001226081 0.006251315 0.003056100 0.001318430 -0.001230998 -0.001362810 -0.003296408 0.001698270 -0.002429318 -0.006058416 0.000551115 -0.001777174 0.003928121 0.003300216 0.002344564 -0.001914469 -0.000846922 -0.005961351 0.008375390 0.005652920 -0.001946806 0.002865207 0.000908066 0.003315109 0.001424545 -0.000310014 0.000985640 0.000609073 -0.001165474 -0.000997133 0.002035308 -0.003054534 0.000015567 -0.000381132 -0.000046650 0.001177400 -0.000364586 0.001085032 -0.000663754 0.000060903 0.001997552 0.001132967 -0.002265365 0.000807137 -0.000996481 0.001426659 -0.001493520 -0.000291423 0.000825245 0.002179345 0.000119254 0.001639100 -0.001602654 -0.000600865 -0.001527440 -0.000425050 0.000062141 0.000510206 0.000613968 -0.002086635 -0.000002021 -0.000789041 -0.000838769 0.001455348 -0.000356922 0.000864276 -0.000592619 0.000430667 0.000366046 0.001579863 0.000382779 0.001312172 -0.001173512 0.001553237 -0.000503506 -0.001326382 -0.002161944 -0.001194307 0.000326824 0.001014221 -0.000128832 -0.000433783 -0.002371163 0.001878059 -0.000759758 0.000706412 -0.001868517 -0.001064465 0.000254721 0.000466419 0.000518695 -0.001837114 0.002119062 0.000267206 0.001286204 -0.000085465 0.001015715 0.001412707 0.000043072 -0.001712031 -0.000654042 0.000183520 -0.000577025 0.000584382 0.013537205 0.003545711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.391719360309 -964.391777349858 -0.000057989549 -964.391777221263 0.000000128595 -964.391778014379 -0.000000793116 -964.391778063545 -0.000000049166 -964.391778073124 -0.000000009579 -964.391778073416 -0.000000000291 -964.391778073653 -0.000000000237 -964.391778073555 0.000000000098 -964.391778073570 -0.000000000015 -964.391778074 10 9.601257289565e+02 -6.018925063330e+03 2.207259376008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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) PT392085.800S Fri Sep 6 11:34:51 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 0.186649 -0.324443 -0.381521 0.117892 0.037215 -0.260404 -0.702526 -0.285259 -0.689759 -0.076413 0.878043 -0.176133 -0.731429 -0.776070 -0.399060 -0.107314 0.911515 -0.010861 -0.724017 -0.994632 1.227926 -1.043437 0.190212 0.186479 0.164758 0.157766 0.158437 0.159669 0.164874 0.152793 0.146702 0.220427 0.232341 0.229277 0.152050 0.164397 0.156628 0.161498 0.169120 0.162521 0.176353 0.192448 0.197948 0.210678 0.216871 0.199792 -0.00000 -19.17191 -19.12112 -19.11539 -10.30930 -10.26683 -10.24636 -10.21204 -10.20302 -10.19730 -10.19400 -10.18747 -10.18653 -10.18222 -10.17831 -10.17368 -10.17205 -10.16562 -10.15788 -10.15779 -10.15534 -10.15530 -10.15278 -1.11484 -1.05123 -1.02456 -0.88480 -0.87370 -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 -0.55726 -0.54463 -0.52545 -0.51611 -0.49974 -0.49290 -0.48107 -0.47263 -0.46853 -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 -0.38723 -0.38544 -0.38021 -0.37844 -0.36474 -0.36427 -0.35985 -0.35431 -0.34283 -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 0.05472 0.05707 0.06085 0.06208 0.06335 0.06572 0.07428 0.07952 0.08182 0.08548 0.08761 0.09159 0.09269 0.09883 0.10117 0.10347 0.10570 0.10718 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 0.17405 0.17629 0.17922 0.18229 0.18286 0.18953 0.19022 0.19322 0.19433 0.19578 0.19880 0.20274 0.20487 0.20786 0.20913 0.21141 0.21235 0.21570 0.21938 0.22082 0.22318 0.22512 0.22767 0.23335 0.23481 0.23795 0.23861 0.24134 0.24283 0.24648 0.25174 0.25281 0.25429 0.25818 0.25860 0.26334 0.26678 0.26976 0.27215 0.27411 0.27908 0.28234 0.28413 0.29018 0.29197 0.29655 0.29998 0.30351 0.30592 0.31226 0.31474 0.31883 0.32114 0.32285 0.32973 0.33314 0.33673 0.33835 0.34581 0.34778 0.35039 0.35282 0.35668 0.36295 0.36545 0.37134 0.37436 0.37901 0.38347 0.38500 0.39076 0.39351 0.40923 0.41048 0.41404 0.41806 0.42152 0.42926 0.44046 0.44520 0.45403 0.45887 0.46102 0.46373 0.47033 0.48157 0.48626 0.48896 0.49398 0.49461 0.51152 0.52067 0.53405 0.53773 0.55027 0.55562 0.56058 0.56368 0.56775 0.57665 0.58157 0.58500 0.58632 0.59341 0.60196 0.60814 0.61395 0.62059 0.62341 0.62968 0.63167 0.63790 0.64063 0.64857 0.65227 0.65661 0.65805 0.66468 0.67209 0.67591 0.67944 0.68272 0.68825 0.68953 0.69227 0.69689 0.70126 0.70501 0.70771 0.71016 0.71089 0.71393 0.72406 0.72862 0.72990 0.73191 0.73442 0.73840 0.75000 0.75175 0.75593 0.75935 0.76547 0.77735 0.78006 0.78605 0.78705 0.79212 0.79845 0.80539 0.80893 0.81464 0.82514 0.82905 0.83019 0.84567 0.85717 0.85935 0.86666 0.87726 0.88751 0.88990 0.90691 0.91111 0.92222 0.93498 0.94301 0.94702 0.96266 0.97780 0.98648 1.00181 1.01015 1.01859 1.03226 1.03508 1.04455 1.06241 1.06609 1.07606 1.08819 1.09977 1.10484 1.11140 1.12384 1.12737 1.14079 1.16717 1.17244 1.18068 1.19544 1.19824 1.20711 1.22542 1.23108 1.23682 1.24014 1.25011 1.25648 1.26733 1.27716 1.28892 1.29169 1.30120 1.30813 1.31974 1.32559 1.34746 1.35918 1.36878 1.37866 1.38737 1.39774 1.40000 1.41017 1.42832 1.43288 1.44075 1.44982 1.46540 1.47844 1.48246 1.48411 1.48626 1.48734 1.49331 1.49816 1.51259 1.51633 1.52782 1.52948 1.54580 1.54943 1.56051 1.56335 1.56823 1.57362 1.58559 1.58743 1.59590 1.60369 1.60630 1.61225 1.62032 1.63355 1.63495 1.64275 1.65072 1.65336 1.65664 1.66077 1.66479 1.68155 1.68419 1.68921 1.69500 1.69784 1.70518 1.71370 1.72494 1.72852 1.73591 1.73690 1.73987 1.76097 1.76307 1.76924 1.77073 1.77634 1.78624 1.78989 1.80660 1.81116 1.81682 1.82512 1.84188 1.84629 1.86221 1.86678 1.87634 1.88850 1.89212 1.90372 1.91393 1.91442 1.92047 1.93772 1.94707 1.94970 1.95615 1.96470 1.99249 1.99434 2.00628 2.00692 2.02216 2.03535 2.05086 2.05667 2.06968 2.07510 2.07884 2.08675 2.09641 2.11362 2.11825 2.12149 2.14055 2.15776 2.16493 2.17340 2.18154 2.19285 2.20060 2.21501 2.22178 2.23829 2.24930 2.25958 2.26958 2.28404 2.31072 2.32760 2.33650 2.35046 2.35868 2.38614 2.38932 2.40407 2.43566 2.45379 2.46282 2.47784 2.48267 2.49202 2.50036 2.50412 2.51026 2.52208 2.52362 2.53246 2.53769 2.54747 2.55332 2.55771 2.56323 2.57603 2.58069 2.58862 2.59576 2.61205 2.61688 2.62248 2.63613 2.63853 2.64672 2.65340 2.66214 2.67150 2.67589 2.68237 2.68515 2.69207 2.70802 2.71816 2.72916 2.73257 2.74609 2.74848 2.75766 2.76944 2.77411 2.78974 2.80564 2.80880 2.83326 2.83821 2.84777 2.85123 2.87105 2.87404 2.87998 2.88675 2.88875 2.89385 2.89512 2.90272 2.91435 2.92865 2.95757 2.95774 2.97227 2.98503 2.99826 3.01054 3.01792 3.02301 3.03332 3.03722 3.04170 3.07402 3.08091 3.09253 3.12813 3.13748 3.15052 3.16602 3.17314 3.19559 3.19757 3.22486 3.23087 3.23903 3.24493 3.26799 3.29816 3.30711 3.32183 3.33692 3.35935 3.36702 3.37065 3.37660 3.48287 3.50027 3.52884 3.55148 3.59313 3.60857 3.63674 3.68645 3.69498 3.74397 3.77667 3.78529 3.80187 3.81365 3.82018 3.82511 3.84789 3.85164 3.85626 3.86064 3.87910 3.88721 3.90924 3.96858 4.07093 4.08199 4.11343 4.15284 4.18162 4.23466 4.27722 4.29884 4.31253 4.35190 4.40605 4.53931 4.57388 4.62722 5.10311 5.12747 5.17013 5.23356 5.24546 5.44717 5.66393 5.78373 5.90042 23.56744 23.67495 23.74229 23.82484 23.83530 23.86987 23.88489 23.89749 23.91665 23.95513 23.96682 23.97193 23.99285 24.00430 24.01085 24.01997 24.22164 24.28458 25.13579 49.95762 50.02944 50.03498 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 0.169013 -0.324047 -0.380884 0.136964 0.069621 -0.228548 -0.680608 -0.290651 -0.721924 -0.120431 0.890444 -0.137547 -0.741096 -0.773355 -0.389682 0.083534 0.703695 -0.175927 -0.702143 -0.710131 1.106960 -1.107871 0.191369 0.188201 0.162526 0.144604 0.161275 0.161004 0.165238 0.154046 0.149499 0.224885 0.235335 0.228976 0.152381 0.167183 0.157798 0.160548 0.167949 0.164455 0.193100 0.195791 0.175571 0.210785 0.211616 0.200479 -0.00000 -8.92075617e-01 1.03264637e+00 -1.86331857e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2674 2.6247 -4.7361 5.8703 -138.1704 -126.4747 -142.0828 16.7745 -0.2916 -2.6887 -2.5944 9.1013 -6.5069 16.7745 -0.2916 -2.6887 -87.4166 20.2663 -31.3609 12.3130 38.8723 -33.7383 0.2776 -12.4207 -11.0129 32.8495 -5264.5654 -1930.4192 -1763.2220 188.2496 -27.5547 21.2383 -17.1089 34.3863 44.2378 -1218.2853 -1287.8472 -623.7405 4.6424 -25.3171 30.3619 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 6.846E-9 1.657E-6 -1.8964025,-2.0291747,3.9255772,4.7195574,11.5731238,5.3161321 C01 [X(C19H24O3)] -0.8761786 2.1179402 0.2841725 0.000000530 0.000002640 -0.000003466 0.000000649 0.000001564 0.000000732 0.000000375 -0.000001147 -0.000000479 0.000000236 0.000000133 0.000001090 0.000002537 0.000001237 -0.000000274 -0.000001369 -0.000000794 0.000003954 -0.000000477 -0.000001078 0.000000368 0.000000051 0.000000176 0.000002001 -0.000000351 -0.000002385 -0.000001988 -0.000001734 -0.000000954 0.000002017 0.000001044 0.000000533 0.000003804 0.000003480 0.000001425 0.000004812 -0.000000571 -0.000001469 0.000001216 -0.000001549 -0.000001956 0.000002291 0.000000990 0.000001176 0.000004033 0.000000196 0.000003396 -0.000001372 0.000002079 -0.000001790 -0.000003538 0.000001420 0.000002979 -0.000001802 0.000000630 -0.000001404 0.000001199 0.000000119 -0.000000414 -0.000000886 -0.000001063 -0.000000064 -0.000002468 -0.000000008 -0.000001806 -0.000003966 -0.000001054 -0.000000673 0.000001721 0.000000166 0.000001002 0.000002091 0.000000866 0.000001340 0.000000088 -0.000001817 0.000001060 -0.000001170 -0.000000035 0.000000176 -0.000000608 0.000000135 0.000000982 0.000001623 -0.000000199 -0.000000670 0.000001227 -0.000000415 -0.000000073 0.000002413 -0.000001305 -0.000000276 -0.000000527 0.000000354 0.000001107 -0.000000235 0.000000137 -0.000000917 0.000000446 -0.000000259 0.000000795 -0.000000667 -0.000000980 -0.000000357 -0.000001239 -0.000002318 -0.000002522 -0.000001593 -0.000002020 -0.000001949 0.000000222 0.000000371 -0.000001420 0.000001645 -0.000001822 -0.000001893 0.000001573 -0.000000680 -0.000000018 0.000000796 0.000001964 0.000002843 -0.000002481 0.000001663 -0.000000315 -0.000002379 0.000000738 0.000001322 -0.000001836 0.000001217 0.000000539 -0.000003149 -0.000000526 0.000000699 -0.000001889 -0.000001393 -0.000000778 -0.000003348 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:-.6529,.015,1.0996;-1.8052,-1.6171,2.1312;3.2061,-2.0178,-.1008;-3.2739,1.0126,-.1129;-2.7095,.0025,-1.0654;-2.8983,-.3705,.4354;-2.4807,2.2477,.2676;-4.77,1.2717,-.1779;-1.3694,.1479,-1.7008;-1.7632,-.7133,1.3087;-.6425,-.8531,-2.2153;.5697,-.42,1.756;.6942,-.6011,-2.8608;-1.0678,-2.2961,-2.1674;1.1311,-1.7073,1.1446;1.6002,.6492,1.4616;2.6416,.1517,.7658;2.4409,-1.2829,.508;1.3791,2.0472,1.913;3.8599,.8842,.2641;3.61,1.5619,-1.0084;3.3808,2.1116,-2.0542;-3.4455,-.5085,-1.6804;-3.7372,-1.024,.641;-2.775,2.5931,1.2638;-1.4072,2.0811,.2729;-2.6989,3.0523,-.4425;-5.1449,1.623,.7891;-4.9854,2.0437,-.9243;-5.3274,.3724,-.4525;-.964,1.1546,-1.7542;.3764,-.5042,2.8272;.468,-2.1259,.3862;1.3162,-2.4829,1.8908;.9503,.4605,-2.8769;1.4894,-1.1335,-2.3257;.7075,-.9766,-3.8916;-1.9733,-2.4559,-1.5801;-1.2437,-2.6798,-3.1802;-.2698,-2.9139,-1.7393;1.1451,2.066,2.9831;.513,2.4725,1.3955;2.2414,2.6872,1.7231;4.1934,1.6165,1.0054;4.6753,.1657,.1319;3.1828,2.5963,-2.9826; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Prallethrin_RS CONF1 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:-.6529,.015,1.0996;-1.8052,-1.6171,2.1312;3.2061,-2.0178,-.1008;-3.2739,1.0126,-.1129;-2.7095,.0025,-1.0654;-2.8983,-.3705,.4354;-2.4807,2.2477,.2676;-4.77,1.2717,-.1779;-1.3694,.1479,-1.7008;-1.7632,-.7133,1.3087;-.6425,-.8531,-2.2153;.5697,-.42,1.756;.6942,-.6011,-2.8608;-1.0678,-2.2961,-2.1674;1.1311,-1.7073,1.1446;1.6002,.6492,1.4616;2.6416,.1517,.7658;2.4409,-1.2829,.508;1.3791,2.0472,1.913;3.8599,.8842,.2641;3.61,1.5619,-1.0084;3.3808,2.1116,-2.0542;-3.4455,-.5085,-1.6804;-3.7372,-1.024,.641;-2.775,2.5931,1.2638;-1.4072,2.0811,.2729;-2.6989,3.0523,-.4425;-5.1449,1.623,.7891;-4.9854,2.0437,-.9243;-5.3274,.3724,-.4525;-.964,1.1546,-1.7542;.3764,-.5042,2.8272;.468,-2.1259,.3862;1.3162,-2.4829,1.8908;.9503,.4605,-2.8769;1.4894,-1.1335,-2.3257;.7075,-.9766,-3.8916;-1.9733,-2.4559,-1.5801;-1.2437,-2.6798,-3.1802;-.2698,-2.9139,-1.7393;1.1451,2.066,2.9831;.513,2.4725,1.3955;2.2414,2.6872,1.7231;4.1934,1.6165,1.0054;4.6753,.1657,.1319;3.1828,2.5963,-2.9826; Optimization Prallethrin_RS CONF1 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 1.4542 1.2226 1.2232 1.4987 1.5345 1.5164 1.5197 1.5579 1.4903 1.0868 1.4726 1.0831 1.0947 1.0864 1.0951 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 45 117.521 120.7571 117.2874 121.0933 114.2022 112.7578 122.9481 114.9342 122.8924 110.5221 114.4284 127.6203 114.9633 122.2516 114.9059 110.1196 110.1603 113.1564 109.3613 108.0328 107.7404 108.2281 110.73 110.0582 111.8671 107.9579 108.1353 107.9621 125.36 116.5417 118.0951 122.2448 114.722 122.9914 121.4156 123.4161 115.1519 112.2958 105.857 108.4908 105.4511 113.0598 111.4559 112.1596 110.6925 110.8694 108.0085 108.4201 106.4739 113.0865 110.5552 110.302 108.2182 108.1457 106.2652 104.4114 112.1591 112.7242 109.902 109.8249 107.788 111.453 120.2779 128.2625 110.181 128.0962 121.7151 125.5199 125.9896 108.484 110.1682 109.8541 112.4397 106.6202 109.2084 108.3648 112.1146 110.2449 108.8583 109.3491 109.0327 107.104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 178.8348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2682 180.2231 180.1602 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 8.2119 -169.5023 71.0972 -174.3328 -54.6008 -0.7411 -148.3907 143.6994 -3.9503 -2.531 144.3774 -142.5568 4.3516 -152.571 -31.5276 89.1958 -79.0299 42.0135 162.7369 61.517 -177.4395 -56.7161 153.5478 -87.1685 32.8505 84.1061 -156.6102 -36.5912 -59.2681 60.0156 -179.9654 -5.0706 -142.9228 135.1017 -2.7505 158.6008 -22.0679 85.188 -95.4808 -53.6027 125.7286 -33.9178 148.3872 38.3003 -139.3948 177.8947 0.1996 178.8679 -2.6788 -0.454 177.9993 -1.9049 118.8034 -123.2646 179.5213 -59.7704 58.1616 -6.1033 115.4171 -127.3462 172.4384 -66.0412 51.1955 113.5727 -5.3844 -127.267 -1.2447 -120.2018 117.9155 -123.2586 117.7843 -4.0983 -118.4936 60.6489 0.6957 179.8383 123.7389 -57.1185 -179.4819 1.3981 -59.0043 121.8757 59.4128 -119.7073 0.1997 179.1919 -178.8572 0.135 52.1774 -64.9901 174.2433 -128.839 113.9935 -6.773 179.8479 -1.0373 0.7802 179.895 -83.2076 38.869 156.0775 95.6804 -142.243 -25.0345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00094 0.00102 0.00145 0.00162 0.00248 0.00268 0.00377 0.00485 0.00853 0.01252 0.01518 0.01565 0.01741 0.01940 0.02013 0.02136 0.02250 0.02573 0.03084 0.03347 0.03654 0.03853 0.04034 0.04163 0.04318 0.04349 0.04442 0.04493 0.04563 0.04572 0.04683 0.05305 0.05466 0.05535 0.05591 0.05721 0.05776 0.05889 0.06001 0.06108 0.06269 0.06413 0.06585 0.06768 0.08123 0.08504 0.08991 0.09410 0.09481 0.10784 0.11925 0.12065 0.12096 0.12129 0.12391 0.12564 0.13206 0.13602 0.13795 0.13856 0.14047 0.14170 0.14245 0.14355 0.14553 0.14676 0.14866 0.15575 0.15962 0.16571 0.17003 0.17364 0.17523 0.17778 0.18471 0.19529 0.19935 0.20558 0.20821 0.20943 0.21782 0.23034 0.23378 0.24027 0.24381 0.25938 0.26527 0.28147 0.29193 0.30710 0.31127 0.31638 0.31786 0.31861 0.31951 0.32207 0.32349 0.32438 0.32629 0.32721 0.32846 0.32881 0.32967 0.33029 0.33156 0.33281 0.33451 0.33576 0.33726 0.33890 0.33956 0.33991 0.34254 0.34435 0.34468 0.34581 0.34650 0.34743 0.35035 0.35194 0.35498 0.35714 0.40382 0.40467 0.47262 0.54410 0.60646 0.66699 0.76865 0.78393 1.08010 Angle between quadratic step and forces= 80.36 degrees. 1 2 0.00037649 0.00000008 0.00000004 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 2.54031 2.74812 2.31047 2.31143 2.83221 2.89979 2.86559 2.87181 2.94405 2.81618 2.05369 2.78285 2.04678 2.06865 2.05302 2.06944 2.06923 2.06970 2.06570 2.53191 2.05334 2.84520 2.84440 2.89458 2.86081 2.06307 2.06379 2.07190 2.07331 2.06174 2.07353 2.07172 2.86649 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 2.05113 2.10761 2.04705 2.11348 1.99320 1.96800 2.14585 2.00598 2.14488 1.92897 1.99715 2.22739 2.00649 2.13369 2.00549 1.92195 1.92266 1.97495 1.90871 1.88553 1.88043 1.88894 1.93260 1.92088 1.95245 1.88422 1.88732 1.88429 2.18794 2.03404 2.06115 2.13357 2.00228 2.14661 2.11910 2.15402 2.00978 1.95993 1.84755 1.89352 1.84047 1.97327 1.94527 1.95755 1.93195 1.93504 1.88510 1.89229 1.85832 1.97373 1.92955 1.92513 1.88876 1.88750 1.85468 1.82232 1.95755 1.96741 1.91815 1.91681 1.88125 1.94522 2.09925 2.23860 1.92302 2.23570 2.12433 2.19074 2.19893 1.89340 1.92280 1.91732 1.96244 1.86087 1.90605 1.89132 1.95677 1.92414 1.89994 1.90850 1.90298 1.86932 3.12126 3.14627 3.14549 3.14439 0.14332 -2.95837 1.24088 -3.04268 -0.95296 -0.01293 -2.58991 2.50803 -0.06895 -0.04417 2.51986 -2.48809 0.07595 -2.66287 -0.55026 1.55676 -1.37933 0.73327 2.84029 1.07367 -3.09690 -0.98988 2.67991 -1.52138 0.57335 1.46793 -2.73336 -0.63864 -1.03442 1.04747 -3.14099 -0.08850 -2.49447 2.35797 -0.04800 2.76811 -0.38516 1.48681 -1.66645 -0.93554 2.19438 -0.59198 2.58984 0.66847 -2.43290 3.10485 0.00348 3.12183 -0.04675 -0.00792 3.10667 -0.03325 2.07351 -2.15137 3.13324 -1.04319 1.01511 -0.10652 2.01441 -2.22261 3.00962 -1.15264 0.89353 1.98222 -0.09398 -2.22123 -0.02172 -2.09792 2.05801 -2.15127 2.05572 -0.07153 -2.06810 1.05852 0.01214 3.13877 2.15965 -0.99691 -3.13255 0.02440 -1.02982 2.12713 1.03695 -2.08929 0.00349 3.12749 -3.12165 0.00236 0.91067 -1.13429 3.04112 -2.24866 1.98956 -0.11821 3.13894 -0.01811 0.01362 3.13976 -1.45225 0.67839 2.72407 1.66994 -2.48261 -0.43694 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00001 -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 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00006 -0.00002 0.00003 -0.00002 -0.00008 -0.00009 0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00000 0.00006 0.00001 0.00006 0.00001 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00002 -0.00001 0.00002 -0.00001 -0.00020 -0.00023 -0.00021 -0.00024 -0.00021 -0.00024 -0.00012 -0.00013 -0.00010 -0.00011 -0.00007 -0.00008 -0.00005 0.00003 -0.00003 0.00006 0.00015 0.00017 0.00016 0.00007 0.00009 0.00008 -0.00037 -0.00039 -0.00039 -0.00029 -0.00031 -0.00031 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00004 0.00003 0.00004 0.00002 0.00003 0.00001 0.00005 0.00002 0.00005 -0.00010 -0.00010 -0.00008 -0.00010 -0.00010 -0.00008 -0.00002 -0.00003 -0.00006 -0.00007 -0.00047 -0.00044 -0.00045 -0.00043 -0.00040 -0.00041 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00001 -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 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00006 -0.00002 0.00003 -0.00002 -0.00008 -0.00009 0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00000 0.00006 0.00001 0.00006 0.00001 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00002 -0.00001 0.00002 -0.00001 -0.00020 -0.00023 -0.00021 -0.00024 -0.00021 -0.00024 -0.00012 -0.00013 -0.00010 -0.00011 -0.00007 -0.00008 -0.00005 0.00003 -0.00003 0.00006 0.00015 0.00017 0.00016 0.00007 0.00009 0.00008 -0.00037 -0.00039 -0.00039 -0.00029 -0.00031 -0.00031 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00004 0.00003 0.00004 0.00002 0.00003 0.00001 0.00005 0.00002 0.00005 -0.00010 -0.00010 -0.00008 -0.00010 -0.00010 -0.00008 -0.00002 -0.00003 -0.00006 -0.00007 -0.00047 -0.00044 -0.00045 -0.00043 -0.00040 -0.00041 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 2.06865 2.05301 2.06945 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 2.05111 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 1.92267 1.97495 1.90871 1.88553 1.88042 1.88893 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 1.84756 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 1.96741 1.91815 1.91681 1.88124 1.94522 2.09922 2.23862 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 -2.66280 -0.55019 1.55682 -1.37928 0.73334 2.84035 1.07373 -3.09684 -0.98983 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 -0.38538 1.48660 -1.66669 -0.93576 2.19414 -0.59209 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 -1.04309 1.01519 -0.10689 2.01402 -2.22300 3.00933 -1.15294 0.89322 1.98220 -0.09400 -2.22124 -0.02175 -2.09795 2.05800 -2.15131 2.05568 -0.07156 -2.06809 1.05854 0.01215 3.13878 2.15967 -0.99689 -3.13252 0.02444 -1.02979 2.12718 1.03696 -2.08926 0.00350 3.12754 -3.12163 0.00241 0.91057 -1.13439 3.04104 -2.24877 1.98946 -0.11829 3.13892 -0.01814 0.01356 3.13969 -1.45272 0.67795 2.72362 1.66951 -2.48301 -0.43734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.002473 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.617995e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1887.2003880115 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 -0.0549407362 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.248501 0.000000 4.523817 5.500500 0.000000 3.055327 3.756053 7.153603 0.000000 2.986110 3.695751 6.325039 1.498740 0.000000 2.373074 2.371555 6.345418 1.534503 1.557926 0.000000 3.002985 4.343467 7.118245 1.516404 2.621109 2.656612 0.000000 4.490148 4.739875 8.628096 1.519694 2.577608 2.564408 2.528213 0.000000 2.893621 4.241342 5.308945 2.626140 1.490259 2.677626 3.085239 3.891818 0.000000 1.344273 1.222649 5.327505 2.698539 2.654114 1.472620 3.219721 3.897566 3.155016 0.000000 3.426726 4.563744 4.543045 3.850433 2.515359 3.513977 4.377093 5.069729 1.339828 3.700640 0.000000 1.454241 2.685875 3.598793 4.507586 4.346465 3.711217 4.317024 5.925669 4.003975 2.393427 4.174751 0.000000 4.228375 5.674454 3.991799 5.089344 3.895271 4.881014 5.289850 6.368878 2.482936 4.841162 1.505614 4.622075 0.000000 4.023273 4.413889 4.755502 4.476126 3.032019 3.719293 5.345259 5.513014 2.506392 3.882299 1.505194 4.646985 2.541432 0.000000 2.480172 3.098961 2.439867 5.327655 4.749539 4.304210 5.427404 6.741411 4.217916 3.064663 3.894212 1.531744 4.178343 4.018921 0.000000 2.368483 4.145030 3.483174 5.135004 5.037603 4.725379 4.542536 6.607161 4.366949 3.632147 4.561392 1.513873 4.589919 5.381717 2.423554 0.000000 3.314207 4.976665 2.403372 6.042114 5.657755 5.574263 5.556942 7.554915 4.708738 4.521690 4.547779 2.366487 4.184713 5.325013 2.425086 1.347637 0.000000 3.406813 4.558068 1.223158 6.189884 5.536684 5.417093 6.061811 7.680732 4.630821 4.317448 4.136292 2.409089 3.855552 4.527237 1.516881 2.312828 1.471366 0.000000 2.986719 4.859470 4.890492 5.179348 5.456065 5.130767 4.200704 6.541007 4.921490 4.226108 5.435243 2.601294 5.502009 6.442188 3.840329 1.485608 2.550053 3.767099 0.000000 4.671077 6.468079 2.996982 7.144958 6.760338 6.875809 6.485556 8.649878 5.634553 5.938263 5.425611 3.840876 4.689663 6.348960 3.864908 2.568165 1.507480 2.601818 3.197776 0.000000 5.000881 7.020505 3.714932 6.963644 6.509304 6.940926 6.260599 8.426023 5.222320 6.278326 5.037078 4.562185 4.075726 6.173288 4.633376 3.312598 2.464625 3.429195 3.707731 1.463244 0.000000 5.532866 7.636423 4.571394 7.018706 6.520583 7.196236 6.306060 8.406020 5.152189 6.763909 5.000209 5.369251 3.902187 6.263485 5.466031 4.203541 3.512827 4.355577 4.444053 2.666538 1.203435 0.000000 3.975046 4.295058 7.001150 2.191024 1.086764 2.189814 3.510340 2.679784 2.177495 3.436141 2.874285 5.285669 4.305647 3.014246 5.510290 6.055689 6.593379 6.327602 6.536153 7.686954 7.383598 7.321379 0.000000 3.286766 2.510954 7.053154 2.220520 2.240869 1.083109 3.524553 2.647167 3.530423 2.106903 4.214856 4.489691 5.663812 4.078063 4.941779 5.653402 6.487471 6.184972 6.101413 7.842153 7.961700 8.231762 2.395784 0.000000 3.343131 4.406587 7.674317 2.154536 3.484324 3.079639 1.094682 2.793645 4.091865 3.458040 5.341167 4.528518 6.265016 6.212225 5.810788 4.791672 5.962209 6.542195 4.239837 6.923987 6.855255 7.009621 4.328746 3.794353 0.000000 2.349659 4.157878 6.182416 2.185280 2.794261 2.874063 1.086409 3.488119 2.763012 3.001431 3.922465 3.516066 4.629280 5.022999 4.642717 3.536584 4.511991 5.116605 3.233325 5.401349 5.204158 5.323625 3.831006 3.899537 1.764913 0.000000 3.973595 5.406082 7.790498 2.144714 3.112829 3.539245 1.095103 2.744065 3.433182 4.257073 4.756508 5.251106 5.541580 5.851656 6.312100 5.280452 6.196386 6.790887 4.815534 6.943955 6.507252 6.359708 3.843128 4.343797 1.768653 1.767436 0.000000 4.781209 4.842812 9.153464 2.164832 3.463554 3.024317 2.785677 1.094989 4.757084 4.142991 5.952251 6.145321 7.236243 6.381444 7.113787 6.848122 7.924324 8.128222 6.633686 9.050283 8.937700 9.000557 3.678334 3.001747 2.604352 3.800892 3.089045 0.000000 5.194446 5.731553 9.180097 2.156555 3.060415 3.468905 2.781343 1.095239 4.156036 4.792734 5.377649 6.641743 6.557647 5.977177 7.467441 7.141953 8.037897 8.262472 6.968349 8.999800 8.609305 8.442441 3.075229 3.663201 3.158424 3.773429 2.545092 1.771459 0.000000 4.938355 4.799866 8.868840 2.177577 2.713966 2.690861 3.484116 1.093123 4.156244 4.121159 5.153397 6.346692 6.557959 5.310862 6.970522 7.192478 8.064607 8.000564 7.306022 9.229389 9.033298 9.023450 2.413584 2.382068 3.793669 4.337536 3.753804 1.771737 1.769996 0.000000 3.088668 4.846278 5.494359 2.837250 2.201971 3.295751 2.753700 4.121136 1.086579 3.675588 2.084945 4.141691 2.656464 3.476970 4.580839 4.143961 4.511921 4.759563 4.442515 5.236154 4.652290 4.459080 2.988151 4.263106 3.802270 2.272478 2.886490 4.916018 4.201262 4.620081 0.000000 2.076951 2.546100 4.344083 4.926429 4.993180 4.057364 4.720970 6.218493 4.896490 2.632022 5.156268 1.091727 5.697725 5.499355 2.201844 2.166280 3.132176 3.201113 2.889723 4.542212 5.425557 6.300501 5.909786 4.687402 4.687055 4.048332 5.726897 6.258096 7.022444 6.637627 5.053525 0.000000 2.519752 2.910601 2.783144 4.909351 4.090703 3.796834 5.276151 6.268863 3.591902 2.797316 3.101807 2.190230 3.594360 2.984706 1.090985 3.184296 3.171177 2.148923 4.536114 4.536599 5.041523 5.691770 4.711914 4.354649 5.792786 4.607414 6.126236 6.761788 6.988780 6.366428 4.170657 2.932088 0.000000 3.277661 3.248173 2.784722 6.107584 5.578753 4.933778 6.279329 7.444321 5.199331 3.599013 4.832517 2.197994 5.148440 4.710356 1.092055 3.174123 3.156528 2.148748 4.530591 4.522639 5.479756 6.398060 6.270982 5.406208 6.549538 5.555568 7.225265 7.734210 8.253798 7.601352 5.631851 2.382309 1.763740 0.000000 4.310604 6.081945 4.351708 5.078280 4.109191 5.145242 4.985355 6.376841 2.619489 5.124526 2.167947 4.731205 1.092110 3.489283 4.572216 4.390999 4.028124 4.088959 5.064123 4.302520 3.431982 3.051334 4.657569 6.045803 5.964166 4.255066 5.095192 7.207074 6.446047 6.730105 2.325268 5.813519 4.191657 5.615068 0.000000 4.200141 5.563464 2.946092 5.673764 4.528736 5.239991 5.824018 7.041126 3.194507 4.895428 2.153035 4.244477 1.096400 2.813558 3.535695 4.187368 3.540787 2.993001 5.300554 4.049412 3.673866 3.765869 5.015914 6.010845 6.704978 5.047422 6.213660 7.830299 7.347182 7.228028 3.403133 5.309178 3.063093 4.430608 1.770639 0.000000 5.267458 6.557283 4.658089 5.838447 4.541134 5.664980 6.153001 6.989194 3.221407 5.763457 2.155813 5.676683 1.097146 2.804631 5.106627 5.665434 5.167785 4.738767 6.579385 5.538099 4.814688 4.478811 4.728116 6.348361 7.172748 5.582525 6.303347 7.932006 7.094758 7.075752 3.450272 6.743551 4.435992 6.006368 1.775853 1.757288 0.000000 3.876869 3.808632 5.404342 3.984382 2.617405 3.044178 5.078966 4.866499 2.675711 3.380295 2.178033 4.662821 3.492348 1.091024 4.197921 5.627090 5.796653 5.022157 6.612057 6.970254 6.902410 7.053645 2.443279 3.177247 5.850057 4.933482 5.671147 5.684186 5.454303 4.529945 3.753047 5.362400 3.152052 4.782163 4.328356 3.780887 3.836438 0.000000 5.091956 5.445708 5.451760 5.211981 3.716991 4.598214 6.139889 6.087968 3.193841 4.928270 2.151600 5.723777 2.859812 1.097264 5.028918 6.380945 6.219680 5.397301 7.427305 7.114218 6.801959 6.753613 3.436814 4.853959 7.063832 5.883661 6.516949 7.034869 6.434381 5.782114 4.100575 6.591463 3.994483 5.683939 3.842754 3.254348 2.685894 1.772812 0.000000 4.096894 4.361153 3.945786 5.204601 3.861593 4.255268 5.963062 6.341073 3.253527 4.045153 2.147696 4.375078 2.745253 1.096306 3.425679 5.141786 4.914228 3.880495 6.377343 5.957620 5.968190 6.219443 3.984267 4.610892 6.754368 5.503893 6.571051 7.123431 6.890528 6.167235 4.127402 5.203553 2.383835 3.984772 3.764213 2.570681 3.056307 1.771223 1.754914 0.000000 3.314619 4.795318 5.516785 5.497460 5.958670 5.364307 4.533538 6.753540 5.651532 4.357325 6.224125 2.831399 6.439531 7.102975 4.197364 2.128224 3.289416 4.361224 1.095484 4.019911 4.718261 5.511285 7.032027 6.234602 4.312836 3.722740 5.242476 6.676322 7.269863 7.520914 5.265066 2.687175 4.977408 4.681342 6.079076 6.207936 7.530610 7.141090 8.137261 7.007254 0.000000 2.736107 4.758199 5.445560 4.329834 4.747791 4.543293 3.207009 5.641577 4.305103 3.916453 5.043093 2.915455 5.253176 6.158990 4.232748 2.123900 3.211490 4.313688 1.094977 3.873566 4.024835 4.500499 5.832443 5.555135 3.292848 2.258381 3.745767 5.753350 5.983134 6.475788 3.720096 3.305958 4.708151 5.044508 4.742670 5.272940 6.315651 6.271045 7.111231 6.281169 1.756489 0.000000 3.988244 5.921855 5.137498 6.049252 6.284444 6.117482 4.960776 7.401084 5.586417 5.269927 6.030027 3.528500 5.849663 7.135833 4.569367 2.152440 2.739586 4.156706 1.090498 2.828280 3.255861 3.987126 7.357747 7.119508 5.038208 3.972632 5.406414 7.520718 7.723266 8.208369 4.971411 3.857732 5.300803 5.254950 5.271169 5.617469 6.877567 7.424744 8.061805 7.047415 1.781949 1.772168 0.000000 5.104909 6.907003 3.925102 7.574707 7.385340 7.386802 6.744334 9.047698 6.358031 6.403227 6.313310 4.223973 5.666572 7.283961 4.521576 2.805057 2.147336 3.424230 2.988173 1.094117 2.097390 3.204152 8.371474 8.366563 7.041206 5.667300 7.187627 9.340760 9.389171 9.711757 5.867547 4.731309 5.316751 5.086025 5.189130 5.096169 6.546535 7.829337 8.095669 6.926604 3.661301 3.798678 2.339177 0.000000 5.417465 7.012330 2.642009 7.997972 7.483008 7.598605 7.453950 9.514848 6.316398 6.603960 5.901361 4.453883 5.039183 6.658142 4.134621 3.384986 2.130247 2.689334 4.192516 1.094788 2.093909 3.200137 8.347795 8.511449 7.917082 6.378464 7.939885 9.949449 9.898059 10.021856 6.028059 5.117997 4.797662 4.625246 4.797463 4.228224 5.765167 7.349036 7.355352 6.118726 4.919638 4.923690 3.848891 1.760748 0.000000 6.167601 8.293546 5.440114 7.241019 6.717319 7.580478 6.539091 8.536204 5.325361 7.337019 5.207635 6.195191 4.053522 6.532087 6.305895 5.103556 4.507708 5.270979 5.246090 3.732391 2.269307 1.065881 7.434301 8.609453 7.316179 5.650753 6.422948 9.193579 8.441604 9.152563 4.558848 7.158343 6.404524 7.282355 3.091441 4.148548 4.440614 7.353740 6.889841 6.620301 6.326291 5.129315 4.799720 4.229127 4.223174 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:-.6217,1.0513,.4138;-1.7595,1.4186,2.318;3.2509,-.8007,1.8417;-3.2525,.2806,-.9352;-2.6819,-.973,-.3443;-2.8652,.2898,.5495;-2.4682,1.0844,-1.9542;-4.7506,.3123,-1.1885;-1.3441,-1.5106,-.721;-1.7259,.9804,1.1771;-.6104,-2.3526,.0191;.6054,1.5064,1.0478;.7232,-2.861,-.4605;-1.0244,-2.8323,1.3844;1.1757,.4701,2.0209;1.6271,1.6214,-.0634;2.6711,.7938,.1394;2.4811,.0325,1.3841;1.396,2.5493,-1.2003;3.8828,.5936,-.7349;3.6254,-.3464,-1.8263;3.3901,-1.1215,-2.7163;-3.415,-1.7324,-.0857;-3.6986,.2431,1.2397;-2.7634,2.1377,-1.912;-1.3934,1.0302,-1.8054;-2.6939,.7147,-2.9599;-5.1265,1.3404,-1.1619;-4.9733,-.1032,-2.1771;-5.3015,-.2707,-.4459;-.9467,-1.1945,-1.6816;.4147,2.4737,1.5166;.5146,-.3894,2.1408;1.3681,.884,3.013;.971,-2.4904,-1.4575;1.5234,-2.5548,.2235;.7375,-3.9578,-.485;-1.9276,-2.3442,1.7537;-1.1991,-3.9156,1.3756;-.2208,-2.6568,2.1092;1.1637,3.5529,-.8276;.5257,2.2205,-1.7777;2.2529,2.6057,-1.8724;4.2119,1.5506,-1.1507;4.7035,.2105,-.1198;3.1867,-1.8108,-3.5035; 0.4057097 0.2068255 0.1996287 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= 647 646 646 646 647 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.391778073704 -964.391778074 1 9.601257286938e+02 -6.018925058941e+03 2.207259371881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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= 11324620800 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. 35 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 8.50D-12 4.37D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.03D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 839 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. 320.312 -37.359 304.071 12.908 -6.037 308.436 327.253 -41.148 335.615 22.826 -1.097 340.425 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54465.100S Fri Sep 6 13:30:12 2024 -19.17191 -19.12112 -19.11539 -10.30930 -10.26683 -10.24636 -10.21204 -10.20302 -10.19730 -10.19400 -10.18747 -10.18653 -10.18222 -10.17831 -10.17368 -10.17205 -10.16562 -10.15788 -10.15779 -10.15534 -10.15530 -10.15278 -1.11484 -1.05123 -1.02456 -0.88480 -0.87370 -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 -0.55726 -0.54463 -0.52545 -0.51611 -0.49974 -0.49290 -0.48107 -0.47263 -0.46853 -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 -0.38723 -0.38544 -0.38021 -0.37844 -0.36474 -0.36427 -0.35985 -0.35431 -0.34283 -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 0.169013 -0.324047 -0.380883 0.136964 0.069621 -0.228549 -0.680608 -0.290651 -0.721924 -0.120431 0.890444 -0.137547 -0.741096 -0.773355 -0.389682 0.083534 0.703695 -0.175927 -0.702143 -0.710131 1.106960 -1.107870 0.191369 0.188201 0.162526 0.144604 0.161275 0.161004 0.165238 0.154046 0.149499 0.224885 0.235335 0.228976 0.152381 0.167183 0.157798 0.160548 0.167949 0.164455 0.193100 0.195791 0.175571 0.210785 0.211616 0.200479 -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 0.169013 -0.324047 -0.380883 0.136964 0.260990 -0.040348 -0.212204 0.189637 -0.572425 -0.120431 0.890444 0.087338 -0.263734 -0.280404 0.074629 0.083534 0.703695 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Gaussian 16 6-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:-.6529,.015,1.0996;-1.8052,-1.6171,2.1312;3.2061,-2.0178,-.1008;-3.2739,1.0126,-.1129;-2.7095,.0025,-1.0654;-2.8983,-.3705,.4354;-2.4807,2.2477,.2676;-4.77,1.2717,-.1779;-1.3694,.1479,-1.7008;-1.7632,-.7133,1.3087;-.6425,-.8531,-2.2153;.5697,-.42,1.756;.6942,-.6011,-2.8608;-1.0678,-2.2961,-2.1674;1.1311,-1.7073,1.1446;1.6002,.6492,1.4616;2.6416,.1517,.7658;2.4409,-1.2829,.508;1.3791,2.0472,1.913;3.8599,.8842,.2641;3.61,1.5619,-1.0084;3.3808,2.1116,-2.0542;-3.4455,-.5085,-1.6804;-3.7372,-1.024,.641;-2.775,2.5931,1.2638;-1.4072,2.0811,.2729;-2.6989,3.0523,-.4425;-5.1449,1.623,.7891;-4.9854,2.0437,-.9243;-5.3274,.3724,-.4525;-.964,1.1546,-1.7542;.3764,-.5042,2.8272;.468,-2.1259,.3862;1.3162,-2.4829,1.8908;.9503,.4605,-2.8769;1.4894,-1.1335,-2.3257;.7075,-.9766,-3.8916;-1.9733,-2.4559,-1.5801;-1.2437,-2.6798,-3.1802;-.2698,-2.9139,-1.7393;1.1451,2.066,2.9831;.513,2.4725,1.3955;2.2414,2.6872,1.7231;4.1934,1.6165,1.0054;4.6753,.1657,.1319;3.1828,2.5963,-2.9826; 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 CONF1 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 1887.2003880115 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 -0.0549407362 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.248501 0.000000 4.523817 5.500500 0.000000 3.055327 3.756053 7.153603 0.000000 2.986110 3.695751 6.325039 1.498740 0.000000 2.373074 2.371555 6.345418 1.534503 1.557926 0.000000 3.002985 4.343467 7.118245 1.516404 2.621109 2.656612 0.000000 4.490148 4.739875 8.628096 1.519694 2.577608 2.564408 2.528213 0.000000 2.893621 4.241342 5.308945 2.626140 1.490259 2.677626 3.085239 3.891818 0.000000 1.344273 1.222649 5.327505 2.698539 2.654114 1.472620 3.219721 3.897566 3.155016 0.000000 3.426726 4.563744 4.543045 3.850433 2.515359 3.513977 4.377093 5.069729 1.339828 3.700640 0.000000 1.454241 2.685875 3.598793 4.507586 4.346465 3.711217 4.317024 5.925669 4.003975 2.393427 4.174751 0.000000 4.228375 5.674454 3.991799 5.089344 3.895271 4.881014 5.289850 6.368878 2.482936 4.841162 1.505614 4.622075 0.000000 4.023273 4.413889 4.755502 4.476126 3.032019 3.719293 5.345259 5.513014 2.506392 3.882299 1.505194 4.646985 2.541432 0.000000 2.480172 3.098961 2.439867 5.327655 4.749539 4.304210 5.427404 6.741411 4.217916 3.064663 3.894212 1.531744 4.178343 4.018921 0.000000 2.368483 4.145030 3.483174 5.135004 5.037603 4.725379 4.542536 6.607161 4.366949 3.632147 4.561392 1.513873 4.589919 5.381717 2.423554 0.000000 3.314207 4.976665 2.403372 6.042114 5.657755 5.574263 5.556942 7.554915 4.708738 4.521690 4.547779 2.366487 4.184713 5.325013 2.425086 1.347637 0.000000 3.406813 4.558068 1.223158 6.189884 5.536684 5.417093 6.061811 7.680732 4.630821 4.317448 4.136292 2.409089 3.855552 4.527237 1.516881 2.312828 1.471366 0.000000 2.986719 4.859470 4.890492 5.179348 5.456065 5.130767 4.200704 6.541007 4.921490 4.226108 5.435243 2.601294 5.502009 6.442188 3.840329 1.485608 2.550053 3.767099 0.000000 4.671077 6.468079 2.996982 7.144958 6.760338 6.875809 6.485556 8.649878 5.634553 5.938263 5.425611 3.840876 4.689663 6.348960 3.864908 2.568165 1.507480 2.601818 3.197776 0.000000 5.000881 7.020505 3.714932 6.963644 6.509304 6.940926 6.260599 8.426023 5.222320 6.278326 5.037078 4.562185 4.075726 6.173288 4.633376 3.312598 2.464625 3.429195 3.707731 1.463244 0.000000 5.532866 7.636423 4.571394 7.018706 6.520583 7.196236 6.306060 8.406020 5.152189 6.763909 5.000209 5.369251 3.902187 6.263485 5.466031 4.203541 3.512827 4.355577 4.444053 2.666538 1.203435 0.000000 3.975046 4.295058 7.001150 2.191024 1.086764 2.189814 3.510340 2.679784 2.177495 3.436141 2.874285 5.285669 4.305647 3.014246 5.510290 6.055689 6.593379 6.327602 6.536153 7.686954 7.383598 7.321379 0.000000 3.286766 2.510954 7.053154 2.220520 2.240869 1.083109 3.524553 2.647167 3.530423 2.106903 4.214856 4.489691 5.663812 4.078063 4.941779 5.653402 6.487471 6.184972 6.101413 7.842153 7.961700 8.231762 2.395784 0.000000 3.343131 4.406587 7.674317 2.154536 3.484324 3.079639 1.094682 2.793645 4.091865 3.458040 5.341167 4.528518 6.265016 6.212225 5.810788 4.791672 5.962209 6.542195 4.239837 6.923987 6.855255 7.009621 4.328746 3.794353 0.000000 2.349659 4.157878 6.182416 2.185280 2.794261 2.874063 1.086409 3.488119 2.763012 3.001431 3.922465 3.516066 4.629280 5.022999 4.642717 3.536584 4.511991 5.116605 3.233325 5.401349 5.204158 5.323625 3.831006 3.899537 1.764913 0.000000 3.973595 5.406082 7.790498 2.144714 3.112829 3.539245 1.095103 2.744065 3.433182 4.257073 4.756508 5.251106 5.541580 5.851656 6.312100 5.280452 6.196386 6.790887 4.815534 6.943955 6.507252 6.359708 3.843128 4.343797 1.768653 1.767436 0.000000 4.781209 4.842812 9.153464 2.164832 3.463554 3.024317 2.785677 1.094989 4.757084 4.142991 5.952251 6.145321 7.236243 6.381444 7.113787 6.848122 7.924324 8.128222 6.633686 9.050283 8.937700 9.000557 3.678334 3.001747 2.604352 3.800892 3.089045 0.000000 5.194446 5.731553 9.180097 2.156555 3.060415 3.468905 2.781343 1.095239 4.156036 4.792734 5.377649 6.641743 6.557647 5.977177 7.467441 7.141953 8.037897 8.262472 6.968349 8.999800 8.609305 8.442441 3.075229 3.663201 3.158424 3.773429 2.545092 1.771459 0.000000 4.938355 4.799866 8.868840 2.177577 2.713966 2.690861 3.484116 1.093123 4.156244 4.121159 5.153397 6.346692 6.557959 5.310862 6.970522 7.192478 8.064607 8.000564 7.306022 9.229389 9.033298 9.023450 2.413584 2.382068 3.793669 4.337536 3.753804 1.771737 1.769996 0.000000 3.088668 4.846278 5.494359 2.837250 2.201971 3.295751 2.753700 4.121136 1.086579 3.675588 2.084945 4.141691 2.656464 3.476970 4.580839 4.143961 4.511921 4.759563 4.442515 5.236154 4.652290 4.459080 2.988151 4.263106 3.802270 2.272478 2.886490 4.916018 4.201262 4.620081 0.000000 2.076951 2.546100 4.344083 4.926429 4.993180 4.057364 4.720970 6.218493 4.896490 2.632022 5.156268 1.091727 5.697725 5.499355 2.201844 2.166280 3.132176 3.201113 2.889723 4.542212 5.425557 6.300501 5.909786 4.687402 4.687055 4.048332 5.726897 6.258096 7.022444 6.637627 5.053525 0.000000 2.519752 2.910601 2.783144 4.909351 4.090703 3.796834 5.276151 6.268863 3.591902 2.797316 3.101807 2.190230 3.594360 2.984706 1.090985 3.184296 3.171177 2.148923 4.536114 4.536599 5.041523 5.691770 4.711914 4.354649 5.792786 4.607414 6.126236 6.761788 6.988780 6.366428 4.170657 2.932088 0.000000 3.277661 3.248173 2.784722 6.107584 5.578753 4.933778 6.279329 7.444321 5.199331 3.599013 4.832517 2.197994 5.148440 4.710356 1.092055 3.174123 3.156528 2.148748 4.530591 4.522639 5.479756 6.398060 6.270982 5.406208 6.549538 5.555568 7.225265 7.734210 8.253798 7.601352 5.631851 2.382309 1.763740 0.000000 4.310604 6.081945 4.351708 5.078280 4.109191 5.145242 4.985355 6.376841 2.619489 5.124526 2.167947 4.731205 1.092110 3.489283 4.572216 4.390999 4.028124 4.088959 5.064123 4.302520 3.431982 3.051334 4.657569 6.045803 5.964166 4.255066 5.095192 7.207074 6.446047 6.730105 2.325268 5.813519 4.191657 5.615068 0.000000 4.200141 5.563464 2.946092 5.673764 4.528736 5.239991 5.824018 7.041126 3.194507 4.895428 2.153035 4.244477 1.096400 2.813558 3.535695 4.187368 3.540787 2.993001 5.300554 4.049412 3.673866 3.765869 5.015914 6.010845 6.704978 5.047422 6.213660 7.830299 7.347182 7.228028 3.403133 5.309178 3.063093 4.430608 1.770639 0.000000 5.267458 6.557283 4.658089 5.838447 4.541134 5.664980 6.153001 6.989194 3.221407 5.763457 2.155813 5.676683 1.097146 2.804631 5.106627 5.665434 5.167785 4.738767 6.579385 5.538099 4.814688 4.478811 4.728116 6.348361 7.172748 5.582525 6.303347 7.932006 7.094758 7.075752 3.450272 6.743551 4.435992 6.006368 1.775853 1.757288 0.000000 3.876869 3.808632 5.404342 3.984382 2.617405 3.044178 5.078966 4.866499 2.675711 3.380295 2.178033 4.662821 3.492348 1.091024 4.197921 5.627090 5.796653 5.022157 6.612057 6.970254 6.902410 7.053645 2.443279 3.177247 5.850057 4.933482 5.671147 5.684186 5.454303 4.529945 3.753047 5.362400 3.152052 4.782163 4.328356 3.780887 3.836438 0.000000 5.091956 5.445708 5.451760 5.211981 3.716991 4.598214 6.139889 6.087968 3.193841 4.928270 2.151600 5.723777 2.859812 1.097264 5.028918 6.380945 6.219680 5.397301 7.427305 7.114218 6.801959 6.753613 3.436814 4.853959 7.063832 5.883661 6.516949 7.034869 6.434381 5.782114 4.100575 6.591463 3.994483 5.683939 3.842754 3.254348 2.685894 1.772812 0.000000 4.096894 4.361153 3.945786 5.204601 3.861593 4.255268 5.963062 6.341073 3.253527 4.045153 2.147696 4.375078 2.745253 1.096306 3.425679 5.141786 4.914228 3.880495 6.377343 5.957620 5.968190 6.219443 3.984267 4.610892 6.754368 5.503893 6.571051 7.123431 6.890528 6.167235 4.127402 5.203553 2.383835 3.984772 3.764213 2.570681 3.056307 1.771223 1.754914 0.000000 3.314619 4.795318 5.516785 5.497460 5.958670 5.364307 4.533538 6.753540 5.651532 4.357325 6.224125 2.831399 6.439531 7.102975 4.197364 2.128224 3.289416 4.361224 1.095484 4.019911 4.718261 5.511285 7.032027 6.234602 4.312836 3.722740 5.242476 6.676322 7.269863 7.520914 5.265066 2.687175 4.977408 4.681342 6.079076 6.207936 7.530610 7.141090 8.137261 7.007254 0.000000 2.736107 4.758199 5.445560 4.329834 4.747791 4.543293 3.207009 5.641577 4.305103 3.916453 5.043093 2.915455 5.253176 6.158990 4.232748 2.123900 3.211490 4.313688 1.094977 3.873566 4.024835 4.500499 5.832443 5.555135 3.292848 2.258381 3.745767 5.753350 5.983134 6.475788 3.720096 3.305958 4.708151 5.044508 4.742670 5.272940 6.315651 6.271045 7.111231 6.281169 1.756489 0.000000 3.988244 5.921855 5.137498 6.049252 6.284444 6.117482 4.960776 7.401084 5.586417 5.269927 6.030027 3.528500 5.849663 7.135833 4.569367 2.152440 2.739586 4.156706 1.090498 2.828280 3.255861 3.987126 7.357747 7.119508 5.038208 3.972632 5.406414 7.520718 7.723266 8.208369 4.971411 3.857732 5.300803 5.254950 5.271169 5.617469 6.877567 7.424744 8.061805 7.047415 1.781949 1.772168 0.000000 5.104909 6.907003 3.925102 7.574707 7.385340 7.386802 6.744334 9.047698 6.358031 6.403227 6.313310 4.223973 5.666572 7.283961 4.521576 2.805057 2.147336 3.424230 2.988173 1.094117 2.097390 3.204152 8.371474 8.366563 7.041206 5.667300 7.187627 9.340760 9.389171 9.711757 5.867547 4.731309 5.316751 5.086025 5.189130 5.096169 6.546535 7.829337 8.095669 6.926604 3.661301 3.798678 2.339177 0.000000 5.417465 7.012330 2.642009 7.997972 7.483008 7.598605 7.453950 9.514848 6.316398 6.603960 5.901361 4.453883 5.039183 6.658142 4.134621 3.384986 2.130247 2.689334 4.192516 1.094788 2.093909 3.200137 8.347795 8.511449 7.917082 6.378464 7.939885 9.949449 9.898059 10.021856 6.028059 5.117997 4.797662 4.625246 4.797463 4.228224 5.765167 7.349036 7.355352 6.118726 4.919638 4.923690 3.848891 1.760748 0.000000 6.167601 8.293546 5.440114 7.241019 6.717319 7.580478 6.539091 8.536204 5.325361 7.337019 5.207635 6.195191 4.053522 6.532087 6.305895 5.103556 4.507708 5.270979 5.246090 3.732391 2.269307 1.065881 7.434301 8.609453 7.316179 5.650753 6.422948 9.193579 8.441604 9.152563 4.558848 7.158343 6.404524 7.282355 3.091441 4.148548 4.440614 7.353740 6.889841 6.620301 6.326291 5.129315 4.799720 4.229127 4.223174 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:-.6217,1.0513,.4138;-1.7595,1.4186,2.318;3.2509,-.8007,1.8417;-3.2525,.2806,-.9352;-2.6819,-.973,-.3443;-2.8652,.2898,.5495;-2.4682,1.0844,-1.9542;-4.7506,.3123,-1.1885;-1.3441,-1.5106,-.721;-1.7259,.9804,1.1771;-.6104,-2.3526,.0191;.6054,1.5064,1.0478;.7232,-2.861,-.4605;-1.0244,-2.8323,1.3844;1.1757,.4701,2.0209;1.6271,1.6214,-.0634;2.6711,.7938,.1394;2.4811,.0325,1.3841;1.396,2.5493,-1.2003;3.8828,.5936,-.7349;3.6254,-.3464,-1.8263;3.3901,-1.1215,-2.7163;-3.415,-1.7324,-.0857;-3.6986,.2431,1.2397;-2.7634,2.1377,-1.912;-1.3934,1.0302,-1.8054;-2.6939,.7147,-2.9599;-5.1265,1.3404,-1.1619;-4.9733,-.1032,-2.1771;-5.3015,-.2707,-.4459;-.9467,-1.1945,-1.6816;.4147,2.4737,1.5166;.5146,-.3894,2.1408;1.3681,.884,3.013;.971,-2.4904,-1.4575;1.5234,-2.5548,.2235;.7375,-3.9578,-.485;-1.9276,-2.3442,1.7537;-1.1991,-3.9156,1.3756;-.2208,-2.6568,2.1092;1.1637,3.5529,-.8276;.5257,2.2205,-1.7777;2.2529,2.6057,-1.8724;4.2119,1.5506,-1.1507;4.7035,.2105,-.1198;3.1867,-1.8108,-3.5035; 0.4057097 0.2068255 0.1996287 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= 647 646 646 646 647 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.391778073693 -964.391778073663 0.000000000030 -964.391778074 2 9.601257288635e+02 -6.018925058873e+03 2.207259371643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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. PT692.100S Fri Sep 6 13:31:41 2024 -19.17191 -19.12112 -19.11539 -10.30930 -10.26683 -10.24636 -10.21204 -10.20302 -10.19730 -10.19400 -10.18747 -10.18653 -10.18222 -10.17831 -10.17368 -10.17205 -10.16562 -10.15788 -10.15779 -10.15534 -10.15530 -10.15278 -1.11484 -1.05123 -1.02456 -0.88480 -0.87370 -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 -0.55726 -0.54463 -0.52545 -0.51611 -0.49974 -0.49290 -0.48107 -0.47263 -0.46853 -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 -0.38723 -0.38544 -0.38021 -0.37844 -0.36474 -0.36427 -0.35985 -0.35431 -0.34283 -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 0.05472 0.05707 0.06085 0.06208 0.06335 0.06572 0.07428 0.07952 0.08182 0.08548 0.08761 0.09159 0.09269 0.09883 0.10117 0.10347 0.10570 0.10718 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 0.17405 0.17629 0.17922 0.18229 0.18286 0.18953 0.19022 0.19322 0.19433 0.19578 0.19880 0.20274 0.20487 0.20786 0.20913 0.21141 0.21235 0.21570 0.21938 0.22082 0.22318 0.22512 0.22767 0.23335 0.23481 0.23795 0.23861 0.24134 0.24283 0.24648 0.25174 0.25281 0.25429 0.25818 0.25860 0.26334 0.26678 0.26976 0.27215 0.27411 0.27908 0.28234 0.28413 0.29018 0.29197 0.29655 0.29998 0.30351 0.30592 0.31226 0.31474 0.31883 0.32114 0.32285 0.32973 0.33314 0.33673 0.33835 0.34581 0.34778 0.35039 0.35282 0.35668 0.36295 0.36545 0.37134 0.37436 0.37901 0.38347 0.38500 0.39076 0.39351 0.40923 0.41048 0.41404 0.41806 0.42152 0.42926 0.44046 0.44520 0.45403 0.45887 0.46102 0.46373 0.47033 0.48157 0.48626 0.48896 0.49398 0.49461 0.51152 0.52067 0.53405 0.53773 0.55027 0.55562 0.56058 0.56368 0.56775 0.57665 0.58157 0.58500 0.58632 0.59341 0.60196 0.60814 0.61395 0.62059 0.62341 0.62968 0.63167 0.63790 0.64063 0.64857 0.65227 0.65661 0.65805 0.66468 0.67209 0.67591 0.67944 0.68272 0.68825 0.68953 0.69227 0.69689 0.70126 0.70501 0.70771 0.71016 0.71089 0.71393 0.72406 0.72862 0.72990 0.73191 0.73442 0.73840 0.75000 0.75175 0.75593 0.75935 0.76547 0.77735 0.78006 0.78605 0.78705 0.79212 0.79845 0.80539 0.80893 0.81464 0.82514 0.82905 0.83019 0.84567 0.85717 0.85935 0.86666 0.87726 0.88751 0.88990 0.90691 0.91111 0.92222 0.93498 0.94301 0.94702 0.96266 0.97780 0.98648 1.00181 1.01015 1.01859 1.03226 1.03508 1.04455 1.06241 1.06609 1.07606 1.08819 1.09977 1.10484 1.11140 1.12384 1.12737 1.14079 1.16717 1.17244 1.18068 1.19544 1.19824 1.20711 1.22542 1.23108 1.23682 1.24014 1.25011 1.25648 1.26733 1.27716 1.28892 1.29169 1.30120 1.30813 1.31974 1.32559 1.34746 1.35918 1.36878 1.37866 1.38737 1.39774 1.40000 1.41017 1.42832 1.43288 1.44075 1.44982 1.46540 1.47844 1.48246 1.48411 1.48626 1.48734 1.49331 1.49816 1.51259 1.51633 1.52782 1.52948 1.54580 1.54943 1.56051 1.56335 1.56823 1.57362 1.58559 1.58743 1.59590 1.60369 1.60630 1.61225 1.62032 1.63355 1.63495 1.64275 1.65072 1.65336 1.65664 1.66077 1.66479 1.68155 1.68419 1.68921 1.69500 1.69784 1.70518 1.71370 1.72494 1.72852 1.73591 1.73690 1.73987 1.76097 1.76307 1.76924 1.77073 1.77634 1.78624 1.78989 1.80660 1.81116 1.81682 1.82512 1.84188 1.84629 1.86221 1.86678 1.87634 1.88850 1.89212 1.90372 1.91393 1.91442 1.92047 1.93772 1.94707 1.94970 1.95615 1.96470 1.99249 1.99434 2.00628 2.00692 2.02216 2.03535 2.05086 2.05667 2.06968 2.07510 2.07884 2.08675 2.09641 2.11362 2.11825 2.12149 2.14055 2.15776 2.16493 2.17340 2.18154 2.19285 2.20060 2.21501 2.22178 2.23829 2.24930 2.25958 2.26958 2.28404 2.31072 2.32760 2.33650 2.35046 2.35868 2.38614 2.38932 2.40407 2.43566 2.45379 2.46282 2.47784 2.48267 2.49202 2.50036 2.50412 2.51026 2.52208 2.52362 2.53246 2.53769 2.54747 2.55332 2.55771 2.56323 2.57603 2.58069 2.58862 2.59576 2.61205 2.61688 2.62248 2.63613 2.63853 2.64672 2.65340 2.66214 2.67150 2.67589 2.68237 2.68515 2.69207 2.70802 2.71816 2.72916 2.73257 2.74609 2.74848 2.75766 2.76944 2.77411 2.78974 2.80564 2.80880 2.83326 2.83821 2.84777 2.85123 2.87105 2.87404 2.87998 2.88675 2.88875 2.89385 2.89512 2.90272 2.91435 2.92865 2.95757 2.95774 2.97227 2.98503 2.99826 3.01054 3.01792 3.02301 3.03332 3.03722 3.04170 3.07402 3.08091 3.09253 3.12813 3.13748 3.15052 3.16602 3.17314 3.19559 3.19757 3.22486 3.23087 3.23903 3.24493 3.26799 3.29816 3.30711 3.32183 3.33692 3.35935 3.36702 3.37065 3.37660 3.48287 3.50027 3.52884 3.55148 3.59313 3.60857 3.63674 3.68645 3.69498 3.74397 3.77667 3.78529 3.80187 3.81365 3.82018 3.82511 3.84789 3.85164 3.85626 3.86064 3.87910 3.88721 3.90924 3.96858 4.07093 4.08199 4.11343 4.15284 4.18162 4.23466 4.27722 4.29884 4.31253 4.35190 4.40605 4.53931 4.57388 4.62722 5.10311 5.12747 5.17013 5.23356 5.24546 5.44717 5.66393 5.78373 5.90042 23.56744 23.67495 23.74229 23.82484 23.83530 23.86987 23.88489 23.89749 23.91665 23.95513 23.96682 23.97193 23.99285 24.00430 24.01085 24.01997 24.22164 24.28458 25.13579 49.95762 50.02944 50.03498 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 0.169013 -0.324047 -0.380884 0.136964 0.069621 -0.228548 -0.680608 -0.290651 -0.721924 -0.120431 0.890444 -0.137547 -0.741096 -0.773355 -0.389682 0.083534 0.703695 -0.175927 -0.702143 -0.710131 1.106960 -1.107870 0.191369 0.188201 0.162526 0.144604 0.161275 0.161004 0.165238 0.154046 0.149499 0.224885 0.235335 0.228976 0.152381 0.167183 0.157798 0.160548 0.167949 0.164455 0.193100 0.195791 0.175571 0.210785 0.211616 0.200479 -0.00000 -2.2674 2.6247 -4.7361 5.8703 -138.1704 -126.4747 -142.0828 16.7745 -0.2916 -2.6887 -2.5944 9.1013 -6.5069 16.7745 -0.2916 -2.6887 -87.4166 20.2663 -31.3609 12.3130 38.8723 -33.7383 0.2776 -12.4208 -11.0129 32.8495 -5264.5654 -1930.4192 -1763.2219 188.2496 -27.5547 21.2383 -17.1089 34.3863 44.2378 -1218.2853 -1287.8472 -623.7405 4.6424 -25.3171 30.3619 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Prallethrin_RS CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3917781 RMSD=3.563e-09 Dipole=-0.8761786,2.1179403,0.2841722 Quadrupole=-1.8964031,-2.0291741,3.9255773,4.7195571,11.573123,5.3161324 PG=C01 [X(C19H24O3)] 0 -0.652909469 0.0150223192 1.09957912 0 -1.805237826 -1.6170765868 2.1311547419 0 3.2060855775 -2.0177552033 -0.1007940177 0 -3.2739472677 1.0126019558 -0.1128640757 0 -2.7095126749 0.0024864837 -1.0653872769 0 -2.8982878935 -0.3705033113 0.4354048625 0 -2.4806979885 2.247710708 0.2675884912 0 -4.7699784849 1.271698393 -0.1778944714 0 -1.3693685165 0.1479167465 -1.7007899246 0 -1.7632262243 -0.7133457914 1.3087334898 0 -0.6424810873 -0.85308492 -2.2153468224 0 0.56966406 -0.4199830331 1.756009216 0 0.6941934451 -0.6010645298 -2.8608381919 0 -1.0678426471 -2.2961294679 -2.1673970756 0 1.1311212842 -1.707318659 1.1446389602 0 1.6001987123 0.6491882003 1.4615889047 0 2.6416155721 0.1517001486 0.7658284929 0 2.4409153267 -1.2829356956 0.5080338637 0 1.379123293 2.0471718592 1.9130295767 0 3.8599040163 0.8841881709 0.2641008938 0 3.6099892219 1.5618751589 -1.0084418991 0 3.3808099217 2.1115808844 -2.0541741166 0 -3.4454581637 -0.5085314505 -1.6804491588 0 -3.737204955 -1.0240262392 0.6409580369 0 -2.7749982158 2.5930633878 1.2638052651 0 -1.4071539381 2.0811002182 0.2729394548 0 -2.6989367083 3.0523359191 -0.4424822194 0 -5.1448791547 1.6230482807 0.7890608596 0 -4.9854107161 2.0436945437 -0.9243252283 0 -5.3273751665 0.3723628471 -0.4525239699 0 -0.9640395608 1.1546464528 -1.7542475394 0 0.3764156107 -0.504176764 2.8271929799 0 0.4680095822 -2.1259419208 0.3861624952 0 1.3161661468 -2.4829276914 1.8908117579 0 0.9502641132 0.4604782394 -2.8769412537 0 1.4893604706 -1.1334832868 -2.325738169 0 0.7074515112 -0.9765598269 -3.8916424408 0 -1.9733389082 -2.4559445426 -1.5801412424 0 -1.2436730843 -2.6798086195 -3.1802461494 0 -0.269762452 -2.9139164875 -1.7392689758 0 1.1450710586 2.0659955469 2.9830529554 0 0.5130088813 2.4725358083 1.3954525105 0 2.2413518589 2.6872160374 1.7230541859 0 4.193372421 1.6165175679 1.005440694 0 4.6752934366 0.16570748 0.1318647288 0 3.1827562104 2.5963222296 -2.9825608619 Gaussian 16 6-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:-.6529,.015,1.0996;-1.8052,-1.6171,2.1312;3.2061,-2.0178,-.1008;-3.2739,1.0126,-.1129;-2.7095,.0025,-1.0654;-2.8983,-.3705,.4354;-2.4807,2.2477,.2676;-4.77,1.2717,-.1779;-1.3694,.1479,-1.7008;-1.7632,-.7133,1.3087;-.6425,-.8531,-2.2153;.5697,-.42,1.756;.6942,-.6011,-2.8608;-1.0678,-2.2961,-2.1674;1.1311,-1.7073,1.1446;1.6002,.6492,1.4616;2.6416,.1517,.7658;2.4409,-1.2829,.508;1.3791,2.0472,1.913;3.8599,.8842,.2641;3.61,1.5619,-1.0084;3.3808,2.1116,-2.0542;-3.4455,-.5085,-1.6804;-3.7372,-1.024,.641;-2.775,2.5931,1.2638;-1.4072,2.0811,.2729;-2.6989,3.0523,-.4425;-5.1449,1.623,.7891;-4.9854,2.0437,-.9243;-5.3274,.3724,-.4525;-.964,1.1546,-1.7542;.3764,-.5042,2.8272;.468,-2.1259,.3862;1.3162,-2.4829,1.8908;.9503,.4605,-2.8769;1.4894,-1.1335,-2.3257;.7075,-.9766,-3.8916;-1.9733,-2.4559,-1.5801;-1.2437,-2.6798,-3.1802;-.2698,-2.9139,-1.7393;1.1451,2.066,2.9831;.513,2.4725,1.3955;2.2414,2.6872,1.7231;4.1934,1.6165,1.0054;4.6753,.1657,.1319;3.1828,2.5963,-2.9826; 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 CONF1 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 1887.2003880115 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 -0.0549407362 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.248501 0.000000 4.523817 5.500500 0.000000 3.055327 3.756053 7.153603 0.000000 2.986110 3.695751 6.325039 1.498740 0.000000 2.373074 2.371555 6.345418 1.534503 1.557926 0.000000 3.002985 4.343467 7.118245 1.516404 2.621109 2.656612 0.000000 4.490148 4.739875 8.628096 1.519694 2.577608 2.564408 2.528213 0.000000 2.893621 4.241342 5.308945 2.626140 1.490259 2.677626 3.085239 3.891818 0.000000 1.344273 1.222649 5.327505 2.698539 2.654114 1.472620 3.219721 3.897566 3.155016 0.000000 3.426726 4.563744 4.543045 3.850433 2.515359 3.513977 4.377093 5.069729 1.339828 3.700640 0.000000 1.454241 2.685875 3.598793 4.507586 4.346465 3.711217 4.317024 5.925669 4.003975 2.393427 4.174751 0.000000 4.228375 5.674454 3.991799 5.089344 3.895271 4.881014 5.289850 6.368878 2.482936 4.841162 1.505614 4.622075 0.000000 4.023273 4.413889 4.755502 4.476126 3.032019 3.719293 5.345259 5.513014 2.506392 3.882299 1.505194 4.646985 2.541432 0.000000 2.480172 3.098961 2.439867 5.327655 4.749539 4.304210 5.427404 6.741411 4.217916 3.064663 3.894212 1.531744 4.178343 4.018921 0.000000 2.368483 4.145030 3.483174 5.135004 5.037603 4.725379 4.542536 6.607161 4.366949 3.632147 4.561392 1.513873 4.589919 5.381717 2.423554 0.000000 3.314207 4.976665 2.403372 6.042114 5.657755 5.574263 5.556942 7.554915 4.708738 4.521690 4.547779 2.366487 4.184713 5.325013 2.425086 1.347637 0.000000 3.406813 4.558068 1.223158 6.189884 5.536684 5.417093 6.061811 7.680732 4.630821 4.317448 4.136292 2.409089 3.855552 4.527237 1.516881 2.312828 1.471366 0.000000 2.986719 4.859470 4.890492 5.179348 5.456065 5.130767 4.200704 6.541007 4.921490 4.226108 5.435243 2.601294 5.502009 6.442188 3.840329 1.485608 2.550053 3.767099 0.000000 4.671077 6.468079 2.996982 7.144958 6.760338 6.875809 6.485556 8.649878 5.634553 5.938263 5.425611 3.840876 4.689663 6.348960 3.864908 2.568165 1.507480 2.601818 3.197776 0.000000 5.000881 7.020505 3.714932 6.963644 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2.349659 4.157878 6.182416 2.185280 2.794261 2.874063 1.086409 3.488119 2.763012 3.001431 3.922465 3.516066 4.629280 5.022999 4.642717 3.536584 4.511991 5.116605 3.233325 5.401349 5.204158 5.323625 3.831006 3.899537 1.764913 0.000000 3.973595 5.406082 7.790498 2.144714 3.112829 3.539245 1.095103 2.744065 3.433182 4.257073 4.756508 5.251106 5.541580 5.851656 6.312100 5.280452 6.196386 6.790887 4.815534 6.943955 6.507252 6.359708 3.843128 4.343797 1.768653 1.767436 0.000000 4.781209 4.842812 9.153464 2.164832 3.463554 3.024317 2.785677 1.094989 4.757084 4.142991 5.952251 6.145321 7.236243 6.381444 7.113787 6.848122 7.924324 8.128222 6.633686 9.050283 8.937700 9.000557 3.678334 3.001747 2.604352 3.800892 3.089045 0.000000 5.194446 5.731553 9.180097 2.156555 3.060415 3.468905 2.781343 1.095239 4.156036 4.792734 5.377649 6.641743 6.557647 5.977177 7.467441 7.141953 8.037897 8.262472 6.968349 8.999800 8.609305 8.442441 3.075229 3.663201 3.158424 3.773429 2.545092 1.771459 0.000000 4.938355 4.799866 8.868840 2.177577 2.713966 2.690861 3.484116 1.093123 4.156244 4.121159 5.153397 6.346692 6.557959 5.310862 6.970522 7.192478 8.064607 8.000564 7.306022 9.229389 9.033298 9.023450 2.413584 2.382068 3.793669 4.337536 3.753804 1.771737 1.769996 0.000000 3.088668 4.846278 5.494359 2.837250 2.201971 3.295751 2.753700 4.121136 1.086579 3.675588 2.084945 4.141691 2.656464 3.476970 4.580839 4.143961 4.511921 4.759563 4.442515 5.236154 4.652290 4.459080 2.988151 4.263106 3.802270 2.272478 2.886490 4.916018 4.201262 4.620081 0.000000 2.076951 2.546100 4.344083 4.926429 4.993180 4.057364 4.720970 6.218493 4.896490 2.632022 5.156268 1.091727 5.697725 5.499355 2.201844 2.166280 3.132176 3.201113 2.889723 4.542212 5.425557 6.300501 5.909786 4.687402 4.687055 4.048332 5.726897 6.258096 7.022444 6.637627 5.053525 0.000000 2.519752 2.910601 2.783144 4.909351 4.090703 3.796834 5.276151 6.268863 3.591902 2.797316 3.101807 2.190230 3.594360 2.984706 1.090985 3.184296 3.171177 2.148923 4.536114 4.536599 5.041523 5.691770 4.711914 4.354649 5.792786 4.607414 6.126236 6.761788 6.988780 6.366428 4.170657 2.932088 0.000000 3.277661 3.248173 2.784722 6.107584 5.578753 4.933778 6.279329 7.444321 5.199331 3.599013 4.832517 2.197994 5.148440 4.710356 1.092055 3.174123 3.156528 2.148748 4.530591 4.522639 5.479756 6.398060 6.270982 5.406208 6.549538 5.555568 7.225265 7.734210 8.253798 7.601352 5.631851 2.382309 1.763740 0.000000 4.310604 6.081945 4.351708 5.078280 4.109191 5.145242 4.985355 6.376841 2.619489 5.124526 2.167947 4.731205 1.092110 3.489283 4.572216 4.390999 4.028124 4.088959 5.064123 4.302520 3.431982 3.051334 4.657569 6.045803 5.964166 4.255066 5.095192 7.207074 6.446047 6.730105 2.325268 5.813519 4.191657 5.615068 0.000000 4.200141 5.563464 2.946092 5.673764 4.528736 5.239991 5.824018 7.041126 3.194507 4.895428 2.153035 4.244477 1.096400 2.813558 3.535695 4.187368 3.540787 2.993001 5.300554 4.049412 3.673866 3.765869 5.015914 6.010845 6.704978 5.047422 6.213660 7.830299 7.347182 7.228028 3.403133 5.309178 3.063093 4.430608 1.770639 0.000000 5.267458 6.557283 4.658089 5.838447 4.541134 5.664980 6.153001 6.989194 3.221407 5.763457 2.155813 5.676683 1.097146 2.804631 5.106627 5.665434 5.167785 4.738767 6.579385 5.538099 4.814688 4.478811 4.728116 6.348361 7.172748 5.582525 6.303347 7.932006 7.094758 7.075752 3.450272 6.743551 4.435992 6.006368 1.775853 1.757288 0.000000 3.876869 3.808632 5.404342 3.984382 2.617405 3.044178 5.078966 4.866499 2.675711 3.380295 2.178033 4.662821 3.492348 1.091024 4.197921 5.627090 5.796653 5.022157 6.612057 6.970254 6.902410 7.053645 2.443279 3.177247 5.850057 4.933482 5.671147 5.684186 5.454303 4.529945 3.753047 5.362400 3.152052 4.782163 4.328356 3.780887 3.836438 0.000000 5.091956 5.445708 5.451760 5.211981 3.716991 4.598214 6.139889 6.087968 3.193841 4.928270 2.151600 5.723777 2.859812 1.097264 5.028918 6.380945 6.219680 5.397301 7.427305 7.114218 6.801959 6.753613 3.436814 4.853959 7.063832 5.883661 6.516949 7.034869 6.434381 5.782114 4.100575 6.591463 3.994483 5.683939 3.842754 3.254348 2.685894 1.772812 0.000000 4.096894 4.361153 3.945786 5.204601 3.861593 4.255268 5.963062 6.341073 3.253527 4.045153 2.147696 4.375078 2.745253 1.096306 3.425679 5.141786 4.914228 3.880495 6.377343 5.957620 5.968190 6.219443 3.984267 4.610892 6.754368 5.503893 6.571051 7.123431 6.890528 6.167235 4.127402 5.203553 2.383835 3.984772 3.764213 2.570681 3.056307 1.771223 1.754914 0.000000 3.314619 4.795318 5.516785 5.497460 5.958670 5.364307 4.533538 6.753540 5.651532 4.357325 6.224125 2.831399 6.439531 7.102975 4.197364 2.128224 3.289416 4.361224 1.095484 4.019911 4.718261 5.511285 7.032027 6.234602 4.312836 3.722740 5.242476 6.676322 7.269863 7.520914 5.265066 2.687175 4.977408 4.681342 6.079076 6.207936 7.530610 7.141090 8.137261 7.007254 0.000000 2.736107 4.758199 5.445560 4.329834 4.747791 4.543293 3.207009 5.641577 4.305103 3.916453 5.043093 2.915455 5.253176 6.158990 4.232748 2.123900 3.211490 4.313688 1.094977 3.873566 4.024835 4.500499 5.832443 5.555135 3.292848 2.258381 3.745767 5.753350 5.983134 6.475788 3.720096 3.305958 4.708151 5.044508 4.742670 5.272940 6.315651 6.271045 7.111231 6.281169 1.756489 0.000000 3.988244 5.921855 5.137498 6.049252 6.284444 6.117482 4.960776 7.401084 5.586417 5.269927 6.030027 3.528500 5.849663 7.135833 4.569367 2.152440 2.739586 4.156706 1.090498 2.828280 3.255861 3.987126 7.357747 7.119508 5.038208 3.972632 5.406414 7.520718 7.723266 8.208369 4.971411 3.857732 5.300803 5.254950 5.271169 5.617469 6.877567 7.424744 8.061805 7.047415 1.781949 1.772168 0.000000 5.104909 6.907003 3.925102 7.574707 7.385340 7.386802 6.744334 9.047698 6.358031 6.403227 6.313310 4.223973 5.666572 7.283961 4.521576 2.805057 2.147336 3.424230 2.988173 1.094117 2.097390 3.204152 8.371474 8.366563 7.041206 5.667300 7.187627 9.340760 9.389171 9.711757 5.867547 4.731309 5.316751 5.086025 5.189130 5.096169 6.546535 7.829337 8.095669 6.926604 3.661301 3.798678 2.339177 0.000000 5.417465 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0.4057097 0.2068255 0.1996287 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= 647 646 646 646 647 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.391778073689 -964.391778073757 -0.000000000068 -964.391778074 2 9.601257288635e+02 -6.018925058873e+03 2.207259371643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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 3.8991 317.98 0.0007 0.000 81 82 0.70223 -964.248488847 2 Singlet-A 3.9907 310.68 0.0010 0.000 80 82 0.67582 3 Singlet-A 4.9970 248.12 0.0477 0.000 79 82 0.40886 81 83 0.55767 4 Singlet-A 5.0845 243.85 0.1382 0.000 76 82 0.16742 77 82 -0.15050 79 82 0.51388 81 83 -0.40829 5 Singlet-A 5.1672 239.94 0.0045 0.000 76 82 -0.14214 77 82 0.50784 78 82 -0.45303 79 82 0.10188 6 Singlet-A 5.2091 238.01 0.0179 0.000 76 82 0.41673 77 82 0.42715 78 82 0.34087 80 82 0.13767 7 Singlet-A 5.5128 224.90 0.2696 0.000 76 82 0.50019 77 82 -0.15295 78 82 -0.37257 79 82 -0.18629 79 83 0.10759 8 Singlet-A 5.5665 222.73 0.0055 0.000 74 83 0.18404 75 83 -0.15612 78 83 -0.28457 79 83 0.55216 9 Singlet-A 5.6509 219.41 0.0073 0.000 81 84 0.63333 81 85 -0.23450 81 86 0.11812 81 87 0.10620 10 Singlet-A 5.7096 217.15 0.0116 0.000 75 82 0.68618 78 82 -0.10367 PT18789.100S Fri Sep 6 14:11:20 2024 -19.17191 -19.12112 -19.11539 -10.30930 -10.26683 -10.24636 -10.21204 -10.20302 -10.19730 -10.19400 -10.18747 -10.18653 -10.18222 -10.17831 -10.17368 -10.17205 -10.16562 -10.15788 -10.15779 -10.15534 -10.15530 -10.15278 -1.11484 -1.05123 -1.02456 -0.88480 -0.87370 -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 -0.55726 -0.54463 -0.52545 -0.51611 -0.49974 -0.49290 -0.48107 -0.47263 -0.46853 -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 -0.38723 -0.38544 -0.38021 -0.37844 -0.36474 -0.36427 -0.35985 -0.35431 -0.34283 -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 0.05472 0.05707 0.06085 0.06208 0.06335 0.06572 0.07428 0.07952 0.08182 0.08548 0.08761 0.09159 0.09269 0.09883 0.10117 0.10347 0.10570 0.10718 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 0.17405 0.17629 0.17922 0.18229 0.18286 0.18953 0.19022 0.19322 0.19433 0.19578 0.19880 0.20274 0.20487 0.20786 0.20913 0.21141 0.21235 0.21570 0.21938 0.22082 0.22318 0.22512 0.22767 0.23335 0.23481 0.23795 0.23861 0.24134 0.24283 0.24648 0.25174 0.25281 0.25429 0.25818 0.25860 0.26334 0.26678 0.26976 0.27215 0.27411 0.27908 0.28234 0.28413 0.29018 0.29197 0.29655 0.29998 0.30351 0.30592 0.31226 0.31474 0.31883 0.32114 0.32285 0.32973 0.33314 0.33673 0.33835 0.34581 0.34778 0.35039 0.35282 0.35668 0.36295 0.36545 0.37134 0.37436 0.37901 0.38347 0.38500 0.39076 0.39351 0.40923 0.41048 0.41404 0.41806 0.42152 0.42926 0.44046 0.44520 0.45403 0.45887 0.46102 0.46373 0.47033 0.48157 0.48626 0.48896 0.49398 0.49461 0.51152 0.52067 0.53405 0.53773 0.55027 0.55562 0.56058 0.56368 0.56775 0.57665 0.58157 0.58500 0.58632 0.59341 0.60196 0.60814 0.61395 0.62059 0.62341 0.62968 0.63167 0.63790 0.64063 0.64857 0.65227 0.65661 0.65805 0.66468 0.67209 0.67591 0.67944 0.68272 0.68825 0.68953 0.69227 0.69689 0.70126 0.70501 0.70771 0.71016 0.71089 0.71393 0.72406 0.72862 0.72990 0.73191 0.73442 0.73840 0.75000 0.75175 0.75593 0.75935 0.76547 0.77735 0.78006 0.78605 0.78705 0.79212 0.79845 0.80539 0.80893 0.81464 0.82514 0.82905 0.83019 0.84567 0.85717 0.85935 0.86666 0.87726 0.88751 0.88990 0.90691 0.91111 0.92222 0.93498 0.94301 0.94702 0.96266 0.97780 0.98648 1.00181 1.01015 1.01859 1.03226 1.03508 1.04455 1.06241 1.06609 1.07606 1.08819 1.09977 1.10484 1.11140 1.12384 1.12737 1.14079 1.16717 1.17244 1.18068 1.19544 1.19824 1.20711 1.22542 1.23108 1.23682 1.24014 1.25011 1.25648 1.26733 1.27716 1.28892 1.29169 1.30120 1.30813 1.31974 1.32559 1.34746 1.35918 1.36878 1.37866 1.38737 1.39774 1.40000 1.41017 1.42832 1.43288 1.44075 1.44982 1.46540 1.47844 1.48246 1.48411 1.48626 1.48734 1.49331 1.49816 1.51259 1.51633 1.52782 1.52948 1.54580 1.54943 1.56051 1.56335 1.56823 1.57362 1.58559 1.58743 1.59590 1.60369 1.60630 1.61225 1.62032 1.63355 1.63495 1.64275 1.65072 1.65336 1.65664 1.66077 1.66479 1.68155 1.68419 1.68921 1.69500 1.69784 1.70518 1.71370 1.72494 1.72852 1.73591 1.73690 1.73987 1.76097 1.76307 1.76924 1.77073 1.77634 1.78624 1.78989 1.80660 1.81116 1.81682 1.82512 1.84188 1.84629 1.86221 1.86678 1.87634 1.88850 1.89212 1.90372 1.91393 1.91442 1.92047 1.93772 1.94707 1.94970 1.95615 1.96470 1.99249 1.99434 2.00628 2.00692 2.02216 2.03535 2.05086 2.05667 2.06968 2.07510 2.07884 2.08675 2.09641 2.11362 2.11825 2.12149 2.14055 2.15776 2.16493 2.17340 2.18154 2.19285 2.20060 2.21501 2.22178 2.23829 2.24930 2.25958 2.26958 2.28404 2.31072 2.32760 2.33650 2.35046 2.35868 2.38614 2.38932 2.40407 2.43566 2.45379 2.46282 2.47784 2.48267 2.49202 2.50036 2.50412 2.51026 2.52208 2.52362 2.53246 2.53769 2.54747 2.55332 2.55771 2.56323 2.57603 2.58069 2.58862 2.59576 2.61205 2.61688 2.62248 2.63613 2.63853 2.64672 2.65340 2.66214 2.67150 2.67589 2.68237 2.68515 2.69207 2.70802 2.71816 2.72916 2.73257 2.74609 2.74848 2.75766 2.76944 2.77411 2.78974 2.80564 2.80880 2.83326 2.83821 2.84777 2.85123 2.87105 2.87404 2.87998 2.88675 2.88875 2.89385 2.89512 2.90272 2.91435 2.92865 2.95757 2.95774 2.97227 2.98503 2.99826 3.01054 3.01792 3.02301 3.03332 3.03722 3.04170 3.07402 3.08091 3.09253 3.12813 3.13748 3.15052 3.16602 3.17314 3.19559 3.19757 3.22486 3.23087 3.23903 3.24493 3.26799 3.29816 3.30711 3.32183 3.33692 3.35935 3.36702 3.37065 3.37660 3.48287 3.50027 3.52884 3.55148 3.59313 3.60857 3.63674 3.68645 3.69498 3.74397 3.77667 3.78529 3.80187 3.81365 3.82018 3.82511 3.84789 3.85164 3.85626 3.86064 3.87910 3.88721 3.90924 3.96858 4.07093 4.08199 4.11343 4.15284 4.18162 4.23466 4.27722 4.29884 4.31253 4.35190 4.40605 4.53931 4.57388 4.62722 5.10311 5.12747 5.17013 5.23356 5.24546 5.44717 5.66393 5.78373 5.90042 23.56744 23.67495 23.74229 23.82484 23.83530 23.86987 23.88489 23.89749 23.91665 23.95513 23.96682 23.97193 23.99285 24.00430 24.01085 24.01997 24.22164 24.28458 25.13579 49.95762 50.02944 50.03498 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 0.169013 -0.324047 -0.380884 0.136964 0.069621 -0.228548 -0.680608 -0.290651 -0.721924 -0.120431 0.890444 -0.137547 -0.741096 -0.773355 -0.389682 0.083534 0.703695 -0.175927 -0.702143 -0.710131 1.106960 -1.107871 0.191369 0.188201 0.162526 0.144604 0.161275 0.161004 0.165238 0.154046 0.149499 0.224885 0.235335 0.228976 0.152381 0.167183 0.157798 0.160548 0.167949 0.164455 0.193100 0.195791 0.175571 0.210785 0.211616 0.200479 -0.00000 -2.2674 2.6247 -4.7361 5.8703 -138.1704 -126.4747 -142.0828 16.7745 -0.2916 -2.6887 -2.5944 9.1013 -6.5069 16.7745 -0.2916 -2.6887 -87.4166 20.2663 -31.3609 12.3130 38.8723 -33.7383 0.2776 -12.4208 -11.0129 32.8495 -5264.5654 -1930.4192 -1763.2219 188.2496 -27.5547 21.2383 -17.1089 34.3863 44.2378 -1218.2853 -1287.8472 -623.7405 4.6424 -25.3171 30.3619 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Prallethrin_RS CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3917781 RMSD=3.582e-09 PG=C01 [X(C19H24O3)] 0 -0.652909469 0.0150223192 1.09957912 0 -1.805237826 -1.6170765868 2.1311547419 0 3.2060855775 -2.0177552033 -0.1007940177 0 -3.2739472677 1.0126019558 -0.1128640757 0 -2.7095126749 0.0024864837 -1.0653872769 0 -2.8982878935 -0.3705033113 0.4354048625 0 -2.4806979885 2.247710708 0.2675884912 0 -4.7699784849 1.271698393 -0.1778944714 0 -1.3693685165 0.1479167465 -1.7007899246 0 -1.7632262243 -0.7133457914 1.3087334898 0 -0.6424810873 -0.85308492 -2.2153468224 0 0.56966406 -0.4199830331 1.756009216 0 0.6941934451 -0.6010645298 -2.8608381919 0 -1.0678426471 -2.2961294679 -2.1673970756 0 1.1311212842 -1.707318659 1.1446389602 0 1.6001987123 0.6491882003 1.4615889047 0 2.6416155721 0.1517001486 0.7658284929 0 2.4409153267 -1.2829356956 0.5080338637 0 1.379123293 2.0471718592 1.9130295767 0 3.8599040163 0.8841881709 0.2641008938 0 3.6099892219 1.5618751589 -1.0084418991 0 3.3808099217 2.1115808844 -2.0541741166 0 -3.4454581637 -0.5085314505 -1.6804491588 0 -3.737204955 -1.0240262392 0.6409580369 0 -2.7749982158 2.5930633878 1.2638052651 0 -1.4071539381 2.0811002182 0.2729394548 0 -2.6989367083 3.0523359191 -0.4424822194 0 -5.1448791547 1.6230482807 0.7890608596 0 -4.9854107161 2.0436945437 -0.9243252283 0 -5.3273751665 0.3723628471 -0.4525239699 0 -0.9640395608 1.1546464528 -1.7542475394 0 0.3764156107 -0.504176764 2.8271929799 0 0.4680095822 -2.1259419208 0.3861624952 0 1.3161661468 -2.4829276914 1.8908117579 0 0.9502641132 0.4604782394 -2.8769412537 0 1.4893604706 -1.1334832868 -2.325738169 0 0.7074515112 -0.9765598269 -3.8916424408 0 -1.9733389082 -2.4559445426 -1.5801412424 0 -1.2436730843 -2.6798086195 -3.1802461494 0 -0.269762452 -2.9139164875 -1.7392689758 0 1.1450710586 2.0659955469 2.9830529554 0 0.5130088813 2.4725358083 1.3954525105 0 2.2413518589 2.6872160374 1.7230541859 0 4.193372421 1.6165175679 1.005440694 0 4.6752934366 0.16570748 0.1318647288 0 3.1827562104 2.5963222296 -2.9825608619 Gaussian 16 6-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:-.6529,.015,1.0996;-1.8052,-1.6171,2.1312;3.2061,-2.0178,-.1008;-3.2739,1.0126,-.1129;-2.7095,.0025,-1.0654;-2.8983,-.3705,.4354;-2.4807,2.2477,.2676;-4.77,1.2717,-.1779;-1.3694,.1479,-1.7008;-1.7632,-.7133,1.3087;-.6425,-.8531,-2.2153;.5697,-.42,1.756;.6942,-.6011,-2.8608;-1.0678,-2.2961,-2.1674;1.1311,-1.7073,1.1446;1.6002,.6492,1.4616;2.6416,.1517,.7658;2.4409,-1.2829,.508;1.3791,2.0472,1.913;3.8599,.8842,.2641;3.61,1.5619,-1.0084;3.3808,2.1116,-2.0542;-3.4455,-.5085,-1.6804;-3.7372,-1.024,.641;-2.775,2.5931,1.2638;-1.4072,2.0811,.2729;-2.6989,3.0523,-.4425;-5.1449,1.623,.7891;-4.9854,2.0437,-.9243;-5.3274,.3724,-.4525;-.964,1.1546,-1.7542;.3764,-.5042,2.8272;.468,-2.1259,.3862;1.3162,-2.4829,1.8908;.9503,.4605,-2.8769;1.4894,-1.1335,-2.3257;.7075,-.9766,-3.8916;-1.9733,-2.4559,-1.5801;-1.2437,-2.6798,-3.1802;-.2698,-2.9139,-1.7393;1.1451,2.066,2.9831;.513,2.4725,1.3955;2.2414,2.6872,1.7231;4.1934,1.6165,1.0054;4.6753,.1657,.1319;3.1828,2.5963,-2.9826; 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 CONF1 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 1887.2003880115 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 -0.0549407362 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.248501 0.000000 4.523817 5.500500 0.000000 3.055327 3.756053 7.153603 0.000000 2.986110 3.695751 6.325039 1.498740 0.000000 2.373074 2.371555 6.345418 1.534503 1.557926 0.000000 3.002985 4.343467 7.118245 1.516404 2.621109 2.656612 0.000000 4.490148 4.739875 8.628096 1.519694 2.577608 2.564408 2.528213 0.000000 2.893621 4.241342 5.308945 2.626140 1.490259 2.677626 3.085239 3.891818 0.000000 1.344273 1.222649 5.327505 2.698539 2.654114 1.472620 3.219721 3.897566 3.155016 0.000000 3.426726 4.563744 4.543045 3.850433 2.515359 3.513977 4.377093 5.069729 1.339828 3.700640 0.000000 1.454241 2.685875 3.598793 4.507586 4.346465 3.711217 4.317024 5.925669 4.003975 2.393427 4.174751 0.000000 4.228375 5.674454 3.991799 5.089344 3.895271 4.881014 5.289850 6.368878 2.482936 4.841162 1.505614 4.622075 0.000000 4.023273 4.413889 4.755502 4.476126 3.032019 3.719293 5.345259 5.513014 2.506392 3.882299 1.505194 4.646985 2.541432 0.000000 2.480172 3.098961 2.439867 5.327655 4.749539 4.304210 5.427404 6.741411 4.217916 3.064663 3.894212 1.531744 4.178343 4.018921 0.000000 2.368483 4.145030 3.483174 5.135004 5.037603 4.725379 4.542536 6.607161 4.366949 3.632147 4.561392 1.513873 4.589919 5.381717 2.423554 0.000000 3.314207 4.976665 2.403372 6.042114 5.657755 5.574263 5.556942 7.554915 4.708738 4.521690 4.547779 2.366487 4.184713 5.325013 2.425086 1.347637 0.000000 3.406813 4.558068 1.223158 6.189884 5.536684 5.417093 6.061811 7.680732 4.630821 4.317448 4.136292 2.409089 3.855552 4.527237 1.516881 2.312828 1.471366 0.000000 2.986719 4.859470 4.890492 5.179348 5.456065 5.130767 4.200704 6.541007 4.921490 4.226108 5.435243 2.601294 5.502009 6.442188 3.840329 1.485608 2.550053 3.767099 0.000000 4.671077 6.468079 2.996982 7.144958 6.760338 6.875809 6.485556 8.649878 5.634553 5.938263 5.425611 3.840876 4.689663 6.348960 3.864908 2.568165 1.507480 2.601818 3.197776 0.000000 5.000881 7.020505 3.714932 6.963644 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4.799866 8.868840 2.177577 2.713966 2.690861 3.484116 1.093123 4.156244 4.121159 5.153397 6.346692 6.557959 5.310862 6.970522 7.192478 8.064607 8.000564 7.306022 9.229389 9.033298 9.023450 2.413584 2.382068 3.793669 4.337536 3.753804 1.771737 1.769996 0.000000 3.088668 4.846278 5.494359 2.837250 2.201971 3.295751 2.753700 4.121136 1.086579 3.675588 2.084945 4.141691 2.656464 3.476970 4.580839 4.143961 4.511921 4.759563 4.442515 5.236154 4.652290 4.459080 2.988151 4.263106 3.802270 2.272478 2.886490 4.916018 4.201262 4.620081 0.000000 2.076951 2.546100 4.344083 4.926429 4.993180 4.057364 4.720970 6.218493 4.896490 2.632022 5.156268 1.091727 5.697725 5.499355 2.201844 2.166280 3.132176 3.201113 2.889723 4.542212 5.425557 6.300501 5.909786 4.687402 4.687055 4.048332 5.726897 6.258096 7.022444 6.637627 5.053525 0.000000 2.519752 2.910601 2.783144 4.909351 4.090703 3.796834 5.276151 6.268863 3.591902 2.797316 3.101807 2.190230 3.594360 2.984706 1.090985 3.184296 3.171177 2.148923 4.536114 4.536599 5.041523 5.691770 4.711914 4.354649 5.792786 4.607414 6.126236 6.761788 6.988780 6.366428 4.170657 2.932088 0.000000 3.277661 3.248173 2.784722 6.107584 5.578753 4.933778 6.279329 7.444321 5.199331 3.599013 4.832517 2.197994 5.148440 4.710356 1.092055 3.174123 3.156528 2.148748 4.530591 4.522639 5.479756 6.398060 6.270982 5.406208 6.549538 5.555568 7.225265 7.734210 8.253798 7.601352 5.631851 2.382309 1.763740 0.000000 4.310604 6.081945 4.351708 5.078280 4.109191 5.145242 4.985355 6.376841 2.619489 5.124526 2.167947 4.731205 1.092110 3.489283 4.572216 4.390999 4.028124 4.088959 5.064123 4.302520 3.431982 3.051334 4.657569 6.045803 5.964166 4.255066 5.095192 7.207074 6.446047 6.730105 2.325268 5.813519 4.191657 5.615068 0.000000 4.200141 5.563464 2.946092 5.673764 4.528736 5.239991 5.824018 7.041126 3.194507 4.895428 2.153035 4.244477 1.096400 2.813558 3.535695 4.187368 3.540787 2.993001 5.300554 4.049412 3.673866 3.765869 5.015914 6.010845 6.704978 5.047422 6.213660 7.830299 7.347182 7.228028 3.403133 5.309178 3.063093 4.430608 1.770639 0.000000 5.267458 6.557283 4.658089 5.838447 4.541134 5.664980 6.153001 6.989194 3.221407 5.763457 2.155813 5.676683 1.097146 2.804631 5.106627 5.665434 5.167785 4.738767 6.579385 5.538099 4.814688 4.478811 4.728116 6.348361 7.172748 5.582525 6.303347 7.932006 7.094758 7.075752 3.450272 6.743551 4.435992 6.006368 1.775853 1.757288 0.000000 3.876869 3.808632 5.404342 3.984382 2.617405 3.044178 5.078966 4.866499 2.675711 3.380295 2.178033 4.662821 3.492348 1.091024 4.197921 5.627090 5.796653 5.022157 6.612057 6.970254 6.902410 7.053645 2.443279 3.177247 5.850057 4.933482 5.671147 5.684186 5.454303 4.529945 3.753047 5.362400 3.152052 4.782163 4.328356 3.780887 3.836438 0.000000 5.091956 5.445708 5.451760 5.211981 3.716991 4.598214 6.139889 6.087968 3.193841 4.928270 2.151600 5.723777 2.859812 1.097264 5.028918 6.380945 6.219680 5.397301 7.427305 7.114218 6.801959 6.753613 3.436814 4.853959 7.063832 5.883661 6.516949 7.034869 6.434381 5.782114 4.100575 6.591463 3.994483 5.683939 3.842754 3.254348 2.685894 1.772812 0.000000 4.096894 4.361153 3.945786 5.204601 3.861593 4.255268 5.963062 6.341073 3.253527 4.045153 2.147696 4.375078 2.745253 1.096306 3.425679 5.141786 4.914228 3.880495 6.377343 5.957620 5.968190 6.219443 3.984267 4.610892 6.754368 5.503893 6.571051 7.123431 6.890528 6.167235 4.127402 5.203553 2.383835 3.984772 3.764213 2.570681 3.056307 1.771223 1.754914 0.000000 3.314619 4.795318 5.516785 5.497460 5.958670 5.364307 4.533538 6.753540 5.651532 4.357325 6.224125 2.831399 6.439531 7.102975 4.197364 2.128224 3.289416 4.361224 1.095484 4.019911 4.718261 5.511285 7.032027 6.234602 4.312836 3.722740 5.242476 6.676322 7.269863 7.520914 5.265066 2.687175 4.977408 4.681342 6.079076 6.207936 7.530610 7.141090 8.137261 7.007254 0.000000 2.736107 4.758199 5.445560 4.329834 4.747791 4.543293 3.207009 5.641577 4.305103 3.916453 5.043093 2.915455 5.253176 6.158990 4.232748 2.123900 3.211490 4.313688 1.094977 3.873566 4.024835 4.500499 5.832443 5.555135 3.292848 2.258381 3.745767 5.753350 5.983134 6.475788 3.720096 3.305958 4.708151 5.044508 4.742670 5.272940 6.315651 6.271045 7.111231 6.281169 1.756489 0.000000 3.988244 5.921855 5.137498 6.049252 6.284444 6.117482 4.960776 7.401084 5.586417 5.269927 6.030027 3.528500 5.849663 7.135833 4.569367 2.152440 2.739586 4.156706 1.090498 2.828280 3.255861 3.987126 7.357747 7.119508 5.038208 3.972632 5.406414 7.520718 7.723266 8.208369 4.971411 3.857732 5.300803 5.254950 5.271169 5.617469 6.877567 7.424744 8.061805 7.047415 1.781949 1.772168 0.000000 5.104909 6.907003 3.925102 7.574707 7.385340 7.386802 6.744334 9.047698 6.358031 6.403227 6.313310 4.223973 5.666572 7.283961 4.521576 2.805057 2.147336 3.424230 2.988173 1.094117 2.097390 3.204152 8.371474 8.366563 7.041206 5.667300 7.187627 9.340760 9.389171 9.711757 5.867547 4.731309 5.316751 5.086025 5.189130 5.096169 6.546535 7.829337 8.095669 6.926604 3.661301 3.798678 2.339177 0.000000 5.417465 7.012330 2.642009 7.997972 7.483008 7.598605 7.453950 9.514848 6.316398 6.603960 5.901361 4.453883 5.039183 6.658142 4.134621 3.384986 2.130247 2.689334 4.192516 1.094788 2.093909 3.200137 8.347795 8.511449 7.917082 6.378464 7.939885 9.949449 9.898059 10.021856 6.028059 5.117997 4.797662 4.625246 4.797463 4.228224 5.765167 7.349036 7.355352 6.118726 4.919638 4.923690 3.848891 1.760748 0.000000 6.167601 8.293546 5.440114 7.241019 6.717319 7.580478 6.539091 8.536204 5.325361 7.337019 5.207635 6.195191 4.053522 6.532087 6.305895 5.103556 4.507708 5.270979 5.246090 3.732391 2.269307 1.065881 7.434301 8.609453 7.316179 5.650753 6.422948 9.193579 8.441604 9.152563 4.558848 7.158343 6.404524 7.282355 3.091441 4.148548 4.440614 7.353740 6.889841 6.620301 6.326291 5.129315 4.799720 4.229127 4.223174 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:-.6217,1.0513,.4138;-1.7595,1.4186,2.318;3.2509,-.8007,1.8417;-3.2525,.2806,-.9352;-2.6819,-.973,-.3443;-2.8652,.2898,.5495;-2.4682,1.0844,-1.9542;-4.7506,.3123,-1.1885;-1.3441,-1.5106,-.721;-1.7259,.9804,1.1771;-.6104,-2.3526,.0191;.6054,1.5064,1.0478;.7232,-2.861,-.4605;-1.0244,-2.8323,1.3844;1.1757,.4701,2.0209;1.6271,1.6214,-.0634;2.6711,.7938,.1394;2.4811,.0325,1.3841;1.396,2.5493,-1.2003;3.8828,.5936,-.7349;3.6254,-.3464,-1.8263;3.3901,-1.1215,-2.7163;-3.415,-1.7324,-.0857;-3.6986,.2431,1.2397;-2.7634,2.1377,-1.912;-1.3934,1.0302,-1.8054;-2.6939,.7147,-2.9599;-5.1265,1.3404,-1.1619;-4.9733,-.1032,-2.1771;-5.3015,-.2707,-.4459;-.9467,-1.1945,-1.6816;.4147,2.4737,1.5166;.5146,-.3894,2.1408;1.3681,.884,3.013;.971,-2.4904,-1.4575;1.5234,-2.5548,.2235;.7375,-3.9578,-.485;-1.9276,-2.3442,1.7537;-1.1991,-3.9156,1.3756;-.2208,-2.6568,2.1092;1.1637,3.5529,-.8276;.5257,2.2205,-1.7777;2.2529,2.6057,-1.8724;4.2119,1.5506,-1.1507;4.7035,.2105,-.1198;3.1867,-1.8108,-3.5035; 0.4057097 0.2068255 0.1996287 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= 1186 1186 1186 1186 1186 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.398104836232 -964.454411435288 -0.056306599056 -964.454457923902 -0.000046488613 -964.454623061841 -0.000165137939 -964.454648337191 -0.000025275350 -964.454652270046 -0.000003932855 -964.454652424267 -0.000000154221 -964.454652455883 -0.000000031615 -964.454652456775 -0.000000000892 -964.454652457183 -0.000000000408 -964.454652457030 0.000000000153 -964.454652457 11 9.598665524304e+02 -6.018961477260e+03 2.207492092080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321691002 LenY= 11320235360 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. PT17943.400S Fri Sep 6 14:49:13 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 -10.15688 -10.15676 -10.15421 -10.15419 -10.15165 -1.11100 -1.04749 -1.02087 -0.88305 -0.87168 -0.80468 -0.80303 -0.76130 -0.74516 -0.73298 -0.70765 -0.69455 -0.68571 -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 -0.46760 -0.46526 -0.46231 -0.44933 -0.43974 -0.43390 -0.42816 -0.42145 -0.41980 -0.41533 -0.40844 -0.40587 -0.39620 -0.39298 -0.38650 -0.38507 -0.37997 -0.37812 -0.36424 -0.36353 -0.35925 -0.35347 -0.34228 -0.32786 -0.31829 -0.30900 -0.29600 -0.28824 -0.28245 -0.27701 -0.26944 -0.26295 -0.23039 -0.06321 -0.01927 0.00023 0.00922 0.01199 0.01352 0.01611 0.02366 0.02452 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 4.76240 4.79891 4.81112 4.82862 4.83197 4.85242 4.85511 4.86505 4.88193 4.88502 4.89802 4.94005 4.99027 5.00589 5.02321 5.03726 5.07179 5.08679 5.11078 5.11280 5.12719 5.15475 5.19815 5.22613 5.25913 5.34542 5.37670 5.39006 5.40928 5.43667 5.45727 5.49675 5.52271 5.53267 5.54858 5.55331 5.56231 5.56533 5.59023 5.60917 5.61465 5.63258 5.65970 5.68261 5.69081 5.70976 5.72633 5.75560 5.76176 5.77005 5.78080 5.79397 5.79712 5.80793 5.81381 5.82194 5.82978 5.83483 5.83566 5.84152 5.85889 5.86562 5.87783 5.88467 5.90546 5.92611 5.94612 6.01722 6.02647 6.04506 6.11737 6.13501 6.16168 6.31846 6.33631 6.39295 6.46544 6.63884 6.65177 6.72804 6.93853 7.03407 7.05081 7.12549 7.13988 7.14597 7.15994 7.18002 7.19426 7.22093 7.23261 7.23600 7.25280 7.27015 7.28744 7.29543 7.30754 7.32033 7.32362 7.32875 7.34882 7.36804 7.37195 7.38109 7.39969 7.40098 7.41037 7.41377 7.42713 7.43946 7.45222 7.45759 7.47713 7.49022 7.50394 7.51597 7.55639 7.57925 7.59423 7.62337 7.62939 7.63720 7.64926 7.65567 7.66879 7.69170 7.69964 7.71530 7.71923 7.72417 7.74422 7.78614 7.79321 7.81399 7.83256 7.84998 7.88387 7.89157 7.93179 7.94128 7.95295 7.99495 8.03229 8.04586 8.05272 8.06697 8.07167 8.08072 8.09392 8.11618 8.12434 8.12678 8.13221 8.14698 8.15333 8.19285 8.20447 8.25931 8.27887 8.28657 8.32897 8.39541 8.41380 8.43002 8.45881 8.50608 8.52728 8.54925 8.62466 8.64116 8.66465 8.71975 8.75658 8.76941 8.91263 9.04604 9.32748 14.41176 14.43127 14.45538 14.46491 14.52960 14.54191 14.62366 14.67830 14.69210 14.80644 14.81464 14.99422 15.06962 15.11081 15.25530 24.01482 24.23857 24.25401 24.33904 24.45608 24.46056 24.46389 24.52714 24.54066 24.56462 24.63979 24.65398 24.72177 24.77056 25.12636 25.15777 25.68364 25.75514 27.03918 50.28759 50.43141 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 -0.124809 -0.812979 -0.866537 0.086942 0.062711 -0.189338 -0.559467 -0.281895 -0.790516 0.449576 0.576565 0.227272 -0.579320 -0.649439 -0.112382 0.134038 0.467949 -0.132458 -0.560590 -0.454402 0.119406 -0.229318 0.146634 0.154842 0.151874 0.218493 0.149523 0.155246 0.156933 0.155578 0.157250 0.161275 0.255495 0.169704 0.157502 0.196519 0.159926 0.160532 0.160400 0.165073 0.179877 0.219268 0.156682 0.185937 0.184822 0.259610 -0.00000 -2.2380 2.6051 -4.7593 5.8691 -137.9391 -126.2527 -141.9471 16.7145 -0.2485 -2.6282 -2.5595 9.1270 -6.5675 16.7145 -0.2485 -2.6282 -84.9542 20.3428 -30.5567 12.3259 38.7778 -33.2157 0.1794 -12.3714 -10.9098 32.3691 -5261.9407 -1929.3045 -1761.5295 187.0895 -27.0920 21.5121 -16.0813 34.0239 44.9122 -1215.3581 -1286.1863 -622.9993 5.0654 -24.5763 29.8224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Single Point Prallethrin_RS CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4546525 RMSD=5.870e-09 Dipole=-0.8645345,2.1235668,0.2736942 Quadrupole=-1.8710267,-2.0954986,3.9665253,4.6727931,11.5430413,5.3048795 PG=C01 [X(C19H24O3)] 0 -0.652909469 0.0150223192 1.09957912 0 -1.805237826 -1.6170765868 2.1311547419 0 3.2060855775 -2.0177552033 -0.1007940177 0 -3.2739472677 1.0126019558 -0.1128640757 0 -2.7095126749 0.0024864837 -1.0653872769 0 -2.8982878935 -0.3705033113 0.4354048625 0 -2.4806979885 2.247710708 0.2675884912 0 -4.7699784849 1.271698393 -0.1778944714 0 -1.3693685165 0.1479167465 -1.7007899246 0 -1.7632262243 -0.7133457914 1.3087334898 0 -0.6424810873 -0.85308492 -2.2153468224 0 0.56966406 -0.4199830331 1.756009216 0 0.6941934451 -0.6010645298 -2.8608381919 0 -1.0678426471 -2.2961294679 -2.1673970756 0 1.1311212842 -1.707318659 1.1446389602 0 1.6001987123 0.6491882003 1.4615889047 0 2.6416155721 0.1517001486 0.7658284929 0 2.4409153267 -1.2829356956 0.5080338637 0 1.379123293 2.0471718592 1.9130295767 0 3.8599040163 0.8841881709 0.2641008938 0 3.6099892219 1.5618751589 -1.0084418991 0 3.3808099217 2.1115808844 -2.0541741166 0 -3.4454581637 -0.5085314505 -1.6804491588 0 -3.737204955 -1.0240262392 0.6409580369 0 -2.7749982158 2.5930633878 1.2638052651 0 -1.4071539381 2.0811002182 0.2729394548 0 -2.6989367083 3.0523359191 -0.4424822194 0 -5.1448791547 1.6230482807 0.7890608596 0 -4.9854107161 2.0436945437 -0.9243252283 0 -5.3273751665 0.3723628471 -0.4525239699 0 -0.9640395608 1.1546464528 -1.7542475394 0 0.3764156107 -0.504176764 2.8271929799 0 0.4680095822 -2.1259419208 0.3861624952 0 1.3161661468 -2.4829276914 1.8908117579 0 0.9502641132 0.4604782394 -2.8769412537 0 1.4893604706 -1.1334832868 -2.325738169 0 0.7074515112 -0.9765598269 -3.8916424408 0 -1.9733389082 -2.4559445426 -1.5801412424 0 -1.2436730843 -2.6798086195 -3.1802461494 0 -0.269762452 -2.9139164875 -1.7392689758 0 1.1450710586 2.0659955469 2.9830529554 0 0.5130088813 2.4725358083 1.3954525105 0 2.2413518589 2.6872160374 1.7230541859 0 4.193372421 1.6165175679 1.005440694 0 4.6752934366 0.16570748 0.1318647288 0 3.1827562104 2.5963222296 -2.9825608619