Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Tetramethrin_1R CONF179 water EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 89 89 678 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H25NO4)] C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 306.2075999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6408,1.0185,-1.3533;1.4767,2.9398,-.5544;-2.2096,-.7299,-2.1864;-1.4439,2.6275,.7701;-1.661,1.1786,-1.0119;2.2958,-.0427,1.0994;2.7611,-.5647,-.2304;2.5915,.9253,-.037;.8699,-.3157,1.5162;3.2516,0,2.2656;4.1235,-1.0985,-.4355;1.5321,1.7369,-.6606;4.4437,-2.2776,-.9787;-.5626,1.6273,-1.8043;5.879,-2.6821,-1.1368;3.4569,-3.2944,-1.4638;-3.1831,-.2458,-.0234;-2.9656,.7479,.84;-4.1231,-1.3725,.191;-3.6436,.9051,2.1488;-4.5508,-1.4088,1.6596;-4.8654,-.014,2.1986;-2.3286,-.0273,-1.2144;-1.9494,1.6576,.2627;1.9798,-1.0467,-.8069;3.5035,1.4968,.1001;.8421,-1.1963,2.1607;.2076,-.5156,.6759;.458,.5188,2.0875;4.2633,.2792,1.9743;3.3014,-.975,2.7544;2.9118,.724,3.0083;4.9388,-.4574,-.1121;-.7154,1.3131,-2.8331;-.506,2.7125,-1.7748;6.565,-1.932,-.744;6.1246,-2.8462,-2.1893;6.0799,-3.6261,-.6238;3.5337,-4.2097,-.8718;3.6748,-3.5803,-2.4954;2.4214,-2.9634,-1.4217;-4.9917,-1.2434,-.4623;-3.6599,-2.3162,-.1056;-2.9408,.6604,2.9515;-3.9304,1.9474,2.3047;-5.4205,-2.0574,1.7691;-3.7497,-1.8534,2.2565;-5.2292,-.082,3.2243;-5.6715,.4289,1.6072; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500902/Gau-924875.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500902/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Tetramethrin_1R CONF179 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.338 1.422 1.2089 1.2053 1.2057 1.4268 1.3931 1.3918 1.5024 1.5218 1.5105 1.5085 1.512 1.4776 1.084 1.4731 1.085 1.0915 1.0884 1.092 1.0892 1.0918 1.0915 1.3371 1.0864 1.4996 1.4977 1.0866 1.087 1.0898 1.0931 1.093 1.0928 1.0924 1.0879 1.3342 1.4828 1.4821 1.4823 1.4811 1.53 1.0945 1.0923 1.5297 1.0946 1.0922 1.5281 1.0904 1.0935 1.0904 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 119.872 124.0844 124.0466 109.3738 118.2826 119.8572 120.2983 115.8599 112.9515 122.2744 113.6996 118.4993 115.1722 115.4758 121.7918 113.8311 124.713 116.1673 111.5776 109.4362 113.2367 111.2413 106.989 107.3394 108.3469 112.8954 110.4709 110.3362 107.8353 107.5297 107.574 126.5639 115.9425 117.4931 123.3123 113.7303 122.9574 120.6519 124.9282 114.4187 109.92 107.1866 112.0043 109.0669 109.8186 108.7635 112.2625 110.9149 111.0619 107.9975 108.0362 106.3205 110.2948 110.6147 114.0795 106.1655 107.5062 107.8211 125.147 108.4348 126.418 125.1543 108.4858 126.3585 109.5122 109.0995 110.3899 110.723 111.0174 106.0393 109.2888 109.2781 110.3259 110.7731 111.0368 106.0917 111.9903 109.4839 109.1954 110.0772 109.2322 106.7157 111.8677 109.5453 109.1372 110.094 109.3117 106.7456 125.0682 128.2476 106.6841 125.1256 128.1503 106.7231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -11.3648 168.6484 -105.9807 135.6087 16.3902 -81.8904 35.3539 154.4532 78.2643 -164.4913 -45.392 -12.2164 167.8811 -174.8686 5.229 11.4651 -168.2054 174.1253 -5.5453 -142.471 3.9172 2.5582 148.9465 7.0731 145.3857 -134.6589 3.6536 96.3958 -22.8597 -145.1642 166.3127 47.0573 -75.2473 -50.9331 -170.1885 67.5069 38.0646 -82.7686 158.4106 -30.6751 -151.5083 89.6709 -175.174 63.9927 -54.8281 137.389 -9.6323 -5.3572 -152.3785 128.4187 -51.8497 -160.0605 19.6711 -17.4238 162.3079 -67.612 112.4012 4.9401 -175.0468 153.2478 -26.739 179.3542 -1.0815 -0.3739 179.1905 1.4566 -119.4644 122.5313 -178.1512 60.9279 -57.0765 -115.9728 126.8813 5.1285 63.6157 -53.5302 -175.283 -1.084 179.3289 179.0459 -0.5412 -13.2767 108.0544 -135.8006 166.5702 -72.0987 44.0463 177.2719 -2.8298 -2.5962 177.3022 -14.5964 106.769 -136.9546 164.9173 -73.7173 42.5591 -175.927 3.7304 4.4922 -175.8504 43.2008 165.5845 -77.9134 -77.1453 45.2384 161.7405 165.3501 -72.2663 44.2358 44.4352 166.8004 -76.66 -76.02 46.3452 162.8848 166.3663 -71.2684 45.2712 -61.6757 176.273 59.3183 176.2793 54.228 -62.7267 59.4173 -62.634 -179.5886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 702 A 678 A 1064 702 2139.9103516750 49 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= 678 RedAO= T EigKep= 1.18D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 5.57D-07 NBFU= 677 Berny optimization. local minimum Step number 19 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00257 0.00289 0.00634 0.00654 0.00698 0.00774 0.00901 0.01124 0.01190 0.01296 0.01388 0.01402 0.01428 0.01536 0.01632 0.01823 0.02041 0.02079 0.02433 0.02549 0.02913 0.02952 0.02994 0.03480 0.03951 0.04242 0.04272 0.04371 0.04512 0.04798 0.04923 0.05317 0.05531 0.05583 0.05841 0.05897 0.05924 0.05975 0.06899 0.06998 0.07061 0.07351 0.07446 0.07563 0.07596 0.08115 0.08185 0.08230 0.09092 0.09179 0.09225 0.09752 0.10053 0.11269 0.11342 0.12203 0.12773 0.14103 0.15274 0.15897 0.15980 0.15997 0.16000 0.16001 0.16001 0.16004 0.16007 0.16015 0.16036 0.16087 0.16437 0.16718 0.18509 0.18578 0.18652 0.19733 0.21873 0.22117 0.22721 0.24279 0.24387 0.24647 0.24843 0.24928 0.24980 0.25005 0.25073 0.25373 0.26982 0.28304 0.28556 0.28690 0.28957 0.30698 0.31388 0.31822 0.32499 0.32608 0.32629 0.33332 0.33850 0.34113 0.34250 0.34302 0.34375 0.34415 0.34445 0.34464 0.34481 0.34524 0.34547 0.34563 0.34583 0.34617 0.34631 0.34644 0.34755 0.34765 0.34822 0.34849 0.34976 0.35048 0.35170 0.35186 0.35224 0.35392 0.35465 0.35589 0.36849 0.38591 0.43734 0.45052 0.45696 0.54476 0.56156 0.60347 0.66389 0.98450 1.02064 1.02270 -2.31358468e-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 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56223 2.73447 2.30666 2.29689 2.29561 2.71220 2.66122 2.66191 2.85392 2.91204 2.86791 2.86680 2.89798 2.79812 2.04565 2.77972 2.04729 2.06810 2.05661 2.06859 2.06102 2.06913 2.06807 2.53761 2.05428 2.84951 2.84658 2.05215 2.05188 2.06448 2.07234 2.07226 2.07189 2.07176 2.05970 2.53698 2.81469 2.80935 2.81417 2.80899 2.91079 2.07323 2.06751 2.91046 2.07351 2.06764 2.90613 2.06441 2.07080 2.06445 2.07068 2.08136 2.14561 2.15290 1.89797 2.05940 2.10040 2.09586 2.01493 1.97335 2.15074 1.97486 2.07538 1.97753 2.02328 2.13618 1.99238 2.16355 2.03410 1.94663 1.90589 1.96197 1.93609 1.88298 1.88171 1.89279 1.96811 1.91862 1.91854 1.88826 1.88534 1.88264 2.21230 2.01837 2.05251 2.14450 1.98445 2.15424 2.10799 2.18245 1.99274 1.90501 1.86124 1.93208 1.90875 1.91719 1.93853 1.95788 1.93090 1.93127 1.89113 1.89133 1.85792 1.92074 1.92274 1.98630 1.85704 1.88483 1.88722 2.18208 1.89433 2.20634 2.18364 1.89569 2.20367 1.91173 1.90147 1.91864 1.93163 1.94431 1.85504 1.91557 1.89407 1.92163 1.93362 1.94390 1.85369 1.95102 1.91254 1.90010 1.92365 1.90386 1.87075 1.95187 1.91188 1.90125 1.92375 1.90317 1.86994 2.17429 2.24346 1.86535 2.17512 2.24359 1.86446 -0.25548 2.88721 -1.89871 2.32427 0.21357 -1.29874 0.73140 2.86312 1.35804 -2.89501 -0.76329 -0.30212 2.82629 -3.02006 0.10836 0.31029 -2.82528 3.02606 -0.10950 -2.48275 0.10127 0.05879 2.64282 0.10134 2.53690 -2.35946 0.07611 1.67017 -0.41894 -2.54155 2.89423 0.80512 -1.31749 -0.91321 -3.00233 1.15824 0.65027 -1.45831 2.75507 -0.55594 -2.66452 1.54887 -3.06406 1.11055 -0.95926 2.36569 -0.18633 -0.10250 -2.65451 2.41943 -0.72068 -2.60176 0.54131 -0.15059 2.99248 -1.04339 2.09930 0.21063 -2.92985 2.78806 -0.35243 -3.14071 -0.00252 -0.00063 3.13757 -0.00154 -2.11548 2.11292 -3.14008 1.02916 -1.02562 -2.11014 2.13076 0.00802 1.02825 -1.01404 -3.13678 -0.01235 3.10959 -3.12400 -0.00206 -0.25776 1.85739 -2.39957 2.84855 -1.31948 0.70674 3.06255 -0.06517 -0.04857 3.10689 -0.23786 1.87747 -2.38367 2.92683 -1.24102 0.78103 -3.06671 0.06854 0.05494 -3.09299 0.77477 2.91263 -1.32966 -1.32206 0.81580 2.85670 2.90124 -1.24408 0.79682 0.75562 2.89372 -1.34925 -1.33574 0.80236 2.84257 2.88823 -1.25686 0.78336 -1.07157 3.08030 1.03218 3.08011 0.94879 -1.09932 1.03066 -1.10065 3.13441 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00049 0.00047 0.00044 -0.00116 -0.00075 -0.00056 -0.00015 0.00548 0.00514 0.00574 0.00541 0.00501 0.00468 0.00157 0.00160 0.00142 0.00145 0.00085 0.00088 -0.00016 -0.00013 0.00018 0.00021 0.00002 0.00006 0.00006 -0.00001 0.00003 0.00003 -0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00008 0.00019 0.00017 -0.00024 -0.00026 0.00053 0.00063 0.00053 0.00105 0.00114 0.00105 0.00063 0.00060 0.00019 0.00016 -0.00089 -0.00121 -0.00109 -0.00087 -0.00118 -0.00107 -0.00063 -0.00017 -0.00065 -0.00019 -0.00050 -0.00042 -0.00048 -0.00056 -0.00047 -0.00054 -0.00047 -0.00038 -0.00045 0.00085 0.00088 0.00085 0.00105 0.00108 0.00106 0.00108 0.00111 0.00109 -0.00019 -0.00021 -0.00020 -0.00024 -0.00026 -0.00025 -0.00016 -0.00017 -0.00016 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00002 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 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 2.56223 2.73444 2.30666 2.29690 2.29562 2.71222 2.66121 2.66190 2.85392 2.91205 2.86792 2.86680 2.89797 2.79812 2.04565 2.77972 2.04729 2.06810 2.05661 2.06859 2.06102 2.06913 2.06807 2.53761 2.05428 2.84951 2.84658 2.05214 2.05188 2.06448 2.07234 2.07226 2.07189 2.07176 2.05970 2.53699 2.81469 2.80936 2.81417 2.80899 2.91079 2.07323 2.06751 2.91047 2.07351 2.06764 2.90613 2.06441 2.07080 2.06445 2.07068 2.08136 2.14562 2.15295 1.89798 2.05939 2.10042 2.09586 2.01493 1.97335 2.15073 1.97486 2.07537 1.97753 2.02329 2.13615 1.99241 2.16354 2.03412 1.94663 1.90589 1.96197 1.93608 1.88299 1.88171 1.89279 1.96812 1.91863 1.91853 1.88826 1.88534 1.88264 2.21230 2.01837 2.05251 2.14450 1.98445 2.15423 2.10799 2.18245 1.99273 1.90503 1.86122 1.93209 1.90873 1.91719 1.93854 1.95788 1.93090 1.93127 1.89113 1.89133 1.85792 1.92074 1.92273 1.98630 1.85704 1.88484 1.88722 2.18208 1.89433 2.20635 2.18364 1.89568 2.20367 1.91173 1.90147 1.91864 1.93163 1.94431 1.85505 1.91557 1.89408 1.92162 1.93363 1.94389 1.85369 1.95102 1.91254 1.90009 1.92364 1.90386 1.87075 1.95187 1.91188 1.90125 1.92375 1.90316 1.86994 2.17429 2.24345 1.86535 2.17512 2.24358 1.86446 -0.25551 2.88715 -1.89845 2.32455 0.21384 -1.29876 0.73136 2.86308 1.35818 -2.89489 -0.76317 -0.30202 2.82640 -3.02011 0.10832 0.31018 -2.82538 3.02610 -0.10946 -2.48275 0.10127 0.05880 2.64282 0.10135 2.53691 -2.35944 0.07613 1.67034 -0.41878 -2.54139 2.89439 0.80527 -1.31734 -0.91306 -3.00218 1.15839 0.65018 -1.45842 2.75497 -0.55603 -2.66462 1.54876 -3.06414 1.11045 -0.95935 2.36574 -0.18630 -0.10245 -2.65448 2.41973 -0.72039 -2.60146 0.54160 -0.15029 2.99277 -1.04341 2.09926 0.21060 -2.92993 2.78804 -0.35248 -3.14072 -0.00252 -0.00061 3.13758 -0.00148 -2.11542 2.11298 -3.14002 1.02923 -1.02556 -2.10999 2.13090 0.00817 1.02841 -1.01389 -3.13662 -0.01237 3.10958 -3.12402 -0.00206 -0.25777 1.85738 -2.39957 2.84854 -1.31950 0.70674 3.06259 -0.06514 -0.04854 3.10692 -0.23781 1.87754 -2.38360 2.92686 -1.24098 0.78107 -3.06672 0.06852 0.05495 -3.09299 0.77479 2.91265 -1.32964 -1.32204 0.81582 2.85673 2.90126 -1.24407 0.79684 0.75559 2.89369 -1.34928 -1.33580 0.80230 2.84252 2.88817 -1.25691 0.78330 -1.07157 3.08030 1.03218 3.08011 0.94880 -1.09932 1.03065 -1.10066 3.13441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001689 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.090060e-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 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3559 1.447 1.2206 1.2155 1.2148 1.4352 1.4083 1.4086 1.5102 1.541 1.5176 1.517 1.5335 1.4807 1.0825 1.471 1.0834 1.0944 1.0883 1.0947 1.0906 1.0949 1.0944 1.3428 1.0871 1.5079 1.5063 1.0859 1.0858 1.0925 1.0966 1.0966 1.0964 1.0963 1.0899 1.3425 1.4895 1.4866 1.4892 1.4865 1.5403 1.0971 1.0941 1.5402 1.0973 1.0941 1.5379 1.0924 1.0958 1.0925 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 119.2529 122.9343 123.3523 108.7458 117.9947 120.3442 120.084 115.4472 113.0649 123.2286 113.1511 118.9108 113.3041 115.9253 122.3941 114.1547 123.9621 116.5453 111.5337 109.1994 112.4127 110.9295 107.8869 107.8138 108.4489 112.7646 109.9288 109.9243 108.1892 108.022 107.8673 126.7554 115.6444 117.6001 122.8706 113.7006 123.4287 120.7791 125.0451 114.1755 109.1488 106.6413 110.7001 109.3631 109.847 111.0695 112.1782 110.6326 110.6536 108.3535 108.3652 106.4507 110.0502 110.1648 113.8067 106.4006 107.9931 108.13 125.024 108.5372 126.414 125.1134 108.6148 126.2612 109.5343 108.9461 109.9298 110.6743 111.4008 106.2861 109.7542 108.5222 110.1011 110.7882 111.377 106.2087 111.7855 109.5805 108.8674 110.2168 109.0829 107.186 111.8338 109.5426 108.9338 110.2227 109.0434 107.1398 124.5776 128.5407 106.8767 124.625 128.5484 106.8256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 -14.6381 165.4248 -108.7883 133.1707 12.2364 -74.4123 41.9061 164.0444 77.8098 -165.8719 -43.7335 -17.3104 161.9346 -173.0366 6.2084 17.778 -161.8766 173.3808 -6.2738 -142.2513 5.8025 3.3684 151.4222 5.8061 145.3539 -135.1869 4.3609 95.6938 -24.0037 -145.6204 165.8273 46.1298 -75.4869 -52.3232 -172.0207 66.3625 37.2577 -83.5551 157.8539 -31.8528 -152.6656 88.7434 -175.5575 63.6297 -54.9613 135.544 -10.6758 -5.8726 -152.0924 138.6232 -41.292 -149.0698 31.015 -8.6283 171.4564 -59.7821 120.2812 12.0685 -167.8683 159.7438 -20.1929 -179.9496 -0.1445 -0.0358 179.7693 -0.0883 -121.2083 121.0613 -179.9134 58.9667 -58.7637 -120.9019 122.0833 0.4594 58.9145 -58.1003 -179.7242 -0.7074 178.1665 -178.9918 -0.1178 -14.7686 106.4206 -137.4851 163.2099 -75.6008 40.4935 175.4711 -3.7342 -2.7831 178.0117 -13.6284 107.5713 -136.5741 167.6951 -71.1052 44.7494 -175.7095 3.9271 3.1481 -177.2153 44.3908 166.8814 -76.1838 -75.7485 46.7421 163.6769 166.2287 -71.2807 45.6541 43.2939 165.7979 -77.3063 -76.5324 45.9717 162.8674 165.4832 -72.0128 44.883 -61.3966 176.4883 59.1398 176.4771 54.3619 -62.9866 59.0523 -63.0628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0531552850 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6408,1.0185,-1.3533;1.4767,2.9398,-.5544;-2.2096,-.7299,-2.1864;-1.4439,2.6275,.7701;-1.661,1.1786,-1.0119;2.2958,-.0427,1.0994;2.7611,-.5647,-.2304;2.5915,.9253,-.037;.8699,-.3157,1.5162;3.2516,0,2.2656;4.1235,-1.0985,-.4355;1.5321,1.7369,-.6606;4.4437,-2.2776,-.9787;-.5626,1.6273,-1.8043;5.879,-2.6821,-1.1368;3.4569,-3.2944,-1.4638;-3.1831,-.2458,-.0234;-2.9656,.7479,.84;-4.1231,-1.3725,.191;-3.6436,.9051,2.1488;-4.5508,-1.4088,1.6596;-4.8654,-.014,2.1986;-2.3286,-.0273,-1.2144;-1.9494,1.6576,.2627;1.9798,-1.0467,-.8069;3.5035,1.4968,.1001;.8421,-1.1963,2.1607;.2076,-.5156,.6759;.458,.5188,2.0875;4.2633,.2792,1.9743;3.3014,-.975,2.7544;2.9118,.724,3.0083;4.9388,-.4574,-.1121;-.7154,1.3131,-2.8331;-.506,2.7125,-1.7748;6.565,-1.932,-.744;6.1246,-2.8462,-2.1893;6.0799,-3.6261,-.6238;3.5337,-4.2098,-.8718;3.6748,-3.5803,-2.4954;2.4214,-2.9634,-1.4217;-4.9917,-1.2434,-.4623;-3.6599,-2.3162,-.1056;-2.9408,.6604,2.9515;-3.9304,1.9474,2.3047;-5.4205,-2.0574,1.7691;-3.7497,-1.8534,2.2564;-5.2292,-.082,3.2243;-5.6715,.4289,1.6072; 0.000000 2.242422 0.000000 3.446163 5.451590 0.000000 3.382858 3.222053 4.538747 0.000000 2.332452 3.627176 2.307173 2.306970 0.000000 3.143436 3.507331 5.618507 4.606907 4.648114 0.000000 2.874625 3.746524 5.344292 5.373373 4.817110 1.502428 0.000000 2.355164 2.359868 5.514584 4.453491 4.370159 1.521787 1.512004 0.000000 3.172882 3.905672 4.833690 3.817430 3.876780 1.510471 2.586381 2.629957 0.000000 4.577190 4.443564 7.083688 5.584637 6.022013 1.508473 2.605640 2.567850 2.516750 0.000000 4.177756 4.829874 6.581050 6.806809 6.243210 2.609845 1.477571 2.569311 3.874066 3.043498 0.000000 1.338040 1.208883 4.734337 3.420055 3.260514 2.616849 2.644417 1.473096 3.064402 3.812665 3.847785 0.000000 5.046468 6.017029 6.936847 7.860149 7.015194 3.731864 2.514976 3.817810 4.779733 4.139331 1.337139 4.969370 0.000000 1.422033 2.728339 2.900915 2.899053 1.426757 4.403506 4.281283 3.683045 4.105270 5.810396 5.591385 2.389121 6.402582 0.000000 6.417204 7.164175 8.386797 9.244071 8.471816 4.980595 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6.233111 7.848062 3.969500 4.128230 4.287312 7.649178 6.378294 6.483824 8.535161 6.692244 6.841687 10.238251 10.586186 9.938263 8.162935 8.949682 7.185934 3.062591 2.428632 2.747589 3.820941 1.761158 0.000000 7.432112 8.319836 6.268828 5.293374 5.721736 7.411860 8.431794 8.271876 5.930493 7.968348 9.764431 7.920556 10.533638 7.095326 11.922835 10.315357 3.864406 3.409519 3.494219 2.165915 2.172547 1.092460 5.331326 4.772469 8.117079 9.100101 5.748498 5.797168 5.384906 9.033837 7.942357 7.557123 10.266790 7.745353 7.472538 12.198325 12.681594 12.121881 10.495675 11.148025 9.382270 3.880887 4.331421 2.431322 2.600090 2.476897 2.516233 0.000000 6.981110 8.021280 5.335189 4.897636 4.916834 7.691971 8.504038 8.293593 6.224385 8.528879 9.916256 7.673743 10.632839 6.346704 12.096009 10.271291 3.076838 2.855788 2.772208 2.160541 2.159940 1.095756 4.450447 4.192332 8.030010 9.192062 6.264332 5.805988 5.751473 9.552712 8.642765 8.215716 10.518607 6.837631 6.721447 12.454696 12.735044 12.380610 10.551038 10.975632 9.253565 2.736145 3.818860 3.062762 2.425012 2.515013 3.060969 1.760600 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5952,1.254,-1.1787;.998,3.2496,-.1887;-1.5519,-.892,-2.6305;-2.174,2.3411,.5367;-1.7375,1.0255,-1.3297;1.8076,.1746,1.476;2.6956,-.0802,.2813;2.2035,1.346,.5563;.3933,-.3745,1.4425;2.3964,.2154,2.8736;4.1428,-.3722,.3935;1.2251,2.054,-.2834;4.8352,-1.2845,-.3076;-.5988,1.7351,-1.8395;6.3144,-1.471,-.082;4.2511,-2.1964,-1.3546;-2.9722,-.8249,-.6512;-3.1545,.1257,.2792;-3.5917,-2.1791,-.6225;-4.0172,-.0105,1.4853;-4.157,-2.4572,.7831;-4.9247,-1.2463,1.3394;-2.0252,-.3092,-1.6746;-2.3343,1.3104,-.086;2.1779,-.5611,-.5389;2.9211,2.0299,.9935;.3695,-1.3393,1.9585;.0322,-.5293,.4275;-.2997,.2981,1.9579;3.3819,.6816,2.9029;2.4872,-.8011,3.2701;1.7357,.7782,3.5403;4.6871,.2207,1.1242;-.4802,1.5139,-2.896;-.7251,2.8011,-1.6756;6.7032,-.7955,.6836;6.8718,-1.298,-1.0104;6.5322,-2.5014,.2236;4.4138,-3.2437,-1.0739;4.7637,-2.0494,-2.3125;3.1827,-2.0533,-1.5162;-4.3881,-2.2225,-1.3758;-2.8538,-2.933,-.9124;-3.3711,-.1038,2.3673;-4.6048,.9007,1.6322;-4.808,-3.3338,.7491;-3.3272,-2.6961,1.4578;-5.3664,-1.4918,2.308;-5.7497,-1.0034,.6605; 0.3736611 0.1331946 0.1259532 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= 700 700 700 700 700 MxSgAt= 49 MxSgA2= 49. 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= 678 RedAO= T EigKep= 1.33D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.13D-07 NBFU= 677 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= 700 699 699 700 700 MxSgAt= 49 MxSgA2= 49. 1 -1.00741224e+00 -2.35721839e+00 1.02517658e+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 47 48 49 8 8 8 8 7 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 1 0.000491290 -0.012470323 -0.003290063 -0.000619523 0.017950468 0.000974895 0.002598330 -0.010048995 -0.014472610 0.006800060 0.013764180 0.006085144 0.002705681 0.004044158 -0.005191029 -0.002476411 -0.002015370 0.006366689 0.000966981 -0.007609734 -0.004774021 0.002098726 0.008321597 -0.003619333 -0.004361765 -0.001306225 0.000361442 0.003355557 0.001067144 0.003221688 0.001002096 0.002723867 0.000322296 0.009409066 -0.008191352 0.004718028 0.000888499 -0.000848499 -0.000595132 -0.006598639 0.007962255 -0.009837578 0.003530451 -0.000526425 0.000054965 -0.003270583 -0.001916759 -0.001356042 -0.001712241 -0.004414600 -0.002766474 0.000477022 0.003188267 0.004089920 -0.000262144 -0.002551851 -0.002029743 0.000109551 0.002644687 0.002045624 -0.002217898 -0.003799574 0.002319320 -0.003592724 0.000248340 0.003447118 -0.004466056 0.001120498 0.008860188 -0.006325669 -0.006338329 0.002654926 -0.000249290 0.001725235 0.000229437 -0.001211966 0.000578746 -0.000489419 0.000629175 -0.001755763 0.001331510 -0.000503070 0.001509910 -0.002379906 -0.000453260 0.001845786 0.000577610 0.001052684 0.000157647 -0.000754280 -0.000387708 -0.002231995 0.000565997 -0.001229177 0.001430665 0.001266624 0.000134266 0.000545216 0.000568325 0.000277223 -0.001994979 0.000184482 0.001793185 -0.000190606 0.002517640 0.001007794 0.001512403 0.000773860 0.000121118 -0.000518247 -0.002422957 -0.000023588 -0.002264048 0.001136306 0.000669510 -0.002091911 0.001608787 0.000924608 -0.000366640 -0.002392788 -0.001401143 0.001065119 0.000413003 -0.001286822 0.000553993 -0.001208607 0.001055184 -0.000839643 -0.000986339 0.001427695 -0.000469892 0.000907956 0.000289979 0.001595205 -0.000154877 -0.001304470 -0.001063673 0.000170580 0.001670491 -0.000191097 0.000760342 -0.000584508 -0.000149371 0.001596612 -0.000947569 0.000610514 -0.001410117 0.017950468 0.003901342 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.10705318472 -1095.10711042984 -0.000057245119 -1095.10711065800 -0.000000228167 -1095.10711104657 -0.000000388568 -1095.10711107347 -0.000000026900 -1095.10711108039 -0.000000006914 -1095.10711108079 -0.000000000407 -1095.10711108098 -0.000000000188 -1095.10711108098 -0.000000000002 -1095.10711108087 0.000000000112 -1095.10711108 10 1.090401176449e+03 -6.838452258106e+03 2.509557763240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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) PT171785.800S 2024-10-10T02:50:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N 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 H 0.014662 -0.366344 -0.397447 -0.370504 0.135893 0.621186 0.345114 -0.402389 -0.881083 -0.510574 -0.219341 0.062456 0.015018 -0.095052 -0.611102 -0.779750 0.557571 0.578078 -0.661644 -0.591748 -0.295155 -0.402017 -0.049186 -0.024418 0.185583 0.195372 0.161625 0.163033 0.172343 0.149674 0.160047 0.162777 0.139501 0.222611 0.217692 0.149155 0.159284 0.156550 0.166830 0.156981 0.150274 0.202830 0.192774 0.199414 0.194551 0.166127 0.165683 0.165483 0.171585 -0.00000 -19.17811 -19.14197 -19.14153 -19.12328 -14.37211 -10.31739 -10.31155 -10.31132 -10.27330 -10.20590 -10.20510 -10.19927 -10.18820 -10.18429 -10.17766 -10.17763 -10.17575 -10.16567 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2.52252 2.52770 2.53091 2.53291 2.54361 2.55061 2.55997 2.56158 2.56345 2.56727 2.58039 2.58776 2.59421 2.59876 2.60739 2.61067 2.62256 2.63502 2.64584 2.64793 2.66945 2.68472 2.68925 2.70087 2.71275 2.71572 2.72814 2.73092 2.74784 2.75870 2.77011 2.77528 2.78075 2.78410 2.79591 2.80057 2.81510 2.81945 2.82218 2.83707 2.84133 2.84234 2.85523 2.86084 2.87151 2.87956 2.88116 2.89148 2.89605 2.90546 2.91172 2.91650 2.92368 2.93390 2.93779 2.95223 2.96119 2.96813 2.97925 2.98353 2.98558 3.00060 3.02300 3.05239 3.05956 3.07222 3.08134 3.09578 3.10670 3.11806 3.12951 3.16112 3.16929 3.19096 3.20696 3.20835 3.22580 3.25176 3.26196 3.28170 3.29835 3.31181 3.33812 3.34893 3.35921 3.36276 3.41238 3.42896 3.44390 3.46085 3.48801 3.52809 3.56960 3.57379 3.58671 3.66055 3.67552 3.69402 3.71968 3.74800 3.76920 3.78388 3.79064 3.81213 3.83461 3.83604 3.83773 3.84790 3.85740 3.86040 3.86332 3.86544 3.87653 3.90422 3.93215 3.97731 4.03552 4.09670 4.12884 4.14294 4.15234 4.17540 4.24095 4.27532 4.28125 4.30874 4.31518 4.40589 4.48810 4.56158 4.59686 4.93291 5.02471 5.07409 5.08576 5.11498 5.12844 5.22402 5.24353 5.27918 5.40492 5.65356 5.76294 5.81826 5.89384 23.67549 23.70220 23.80221 23.82196 23.84663 23.87058 23.87673 23.88687 23.89804 23.93901 23.94336 23.96342 23.96397 23.97958 23.99829 24.01274 24.02618 24.20066 24.24965 35.55144 49.91590 50.00465 50.02503 50.06341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N 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 H -0.010674 -0.377287 -0.388944 -0.372575 0.152179 0.634376 0.359406 -0.417496 -0.945232 -0.463599 -0.256762 0.008511 0.109860 -0.150756 -0.601961 -0.765895 0.501764 0.611831 -0.673992 -0.496868 -0.248554 -0.508094 -0.023615 -0.039712 0.183323 0.196149 0.163050 0.169151 0.178159 0.152745 0.162738 0.166039 0.138406 0.224986 0.218450 0.151065 0.158861 0.159826 0.164836 0.161880 0.152554 0.204186 0.190301 0.198256 0.196160 0.166815 0.164409 0.168671 0.173074 -0.00000 -1.02480574e+00 -2.66754303e+00 8.94658224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6048 -6.7802 2.2740 7.6110 -115.5392 -164.6988 -145.3831 4.0409 -1.4540 -9.2656 26.3345 -22.8251 -3.5094 4.0409 -1.4540 -9.2656 -58.3418 -88.6283 16.1540 -10.9817 -46.5960 10.8742 4.8251 28.0249 -17.4842 26.8151 -8424.0831 -2487.5465 -1743.7344 75.4335 -42.0106 -1.3056 -43.3882 -57.3294 -75.7257 -1827.4150 -1748.8597 -643.6308 31.7347 18.4672 -6.9959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1095.1071111 3.251E-9 4.0E-6 17.606152,-17.6933841,0.0872321,-5.8947024,-5.879903,-3.9839285 C01 [X(C19H25N1O4)] -1.3121771 -2.2964122 1.4039616 -0.000000708 0.000005763 -0.000002910 0.000002460 0.000008705 0.000008405 -0.000001724 0.000002151 -0.000001997 0.000003045 0.000001664 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Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Tetramethrin_1R CONF179 water EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6287,.9861,-1.4156;1.5856,2.938,-.7836;-2.1256,-.7907,-2.1767;-1.4957,2.787,.5934;-1.6888,1.2379,-1.1292;2.1133,-.0659,1.1087;2.6857,-.6133,-.1772;2.5341,.9038,-.0126;.6423,-.3074,1.3933;2.9616,-.0166,2.3654;4.0457,-1.1899,-.2793;1.5608,1.7179,-.7568;4.4031,-2.2894,-.9624;-.5596,1.6416,-1.9178;5.8359,-2.7593,-.9733;3.4642,-3.1541,-1.7623;-3.0918,-.2399,-.0082;-2.9062,.8118,.8053;-3.9369,-1.4253,.3064;-3.5255,.9746,2.1498;-4.2576,-1.444,1.8129;-4.6598,-.052,2.3281;-2.2842,-.0336,-1.2392;-1.9658,1.7584,.1501;1.9363,-1.0509,-.8243;3.4389,1.4606,.1992;.5393,-1.1923,2.029;.0667,-.4789,.4857;.2028,.5413,1.927;4.0035,.2335,2.1618;2.9357,-.9873,2.8714;2.5622,.7327,3.0558;4.8242,-.6575,.2612;-.6941,1.301,-2.9401;-.4486,2.721,-1.8773;6.4872,-2.1106,-.3829;6.2228,-2.7959,-1.9988;5.9117,-3.7786,-.5762;3.4791,-4.1808,-1.3778;3.7974,-3.2094,-2.8053;2.4313,-2.8064,-1.7542;-4.8593,-1.3724,-.2853;-3.4253,-2.3411,-.0042;-2.7483,.8323,2.9111;-3.891,1.9983,2.274;-5.0556,-2.164,2.0084;-3.3716,-1.7862,2.3595;-4.9411,-.1063,3.3823;-5.5413,.2927,1.776; Optimization Tetramethrin_1R CONF179 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3559 1.447 1.2206 1.2155 1.2148 1.4352 1.4083 1.4086 1.5102 1.541 1.5176 1.517 1.5335 1.4807 1.0825 1.471 1.0834 1.0944 1.0883 1.0947 1.0906 1.0949 1.0944 1.3428 1.0871 1.5079 1.5063 1.0859 1.0858 1.0925 1.0966 1.0966 1.0964 1.0963 1.0899 1.3425 1.4895 1.4866 1.4892 1.4865 1.5403 1.0971 1.0941 1.5402 1.0973 1.0941 1.5379 1.0924 1.0958 1.0925 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 119.2529 122.9343 123.3523 108.7458 117.9947 120.3442 120.084 115.4472 113.0649 123.2286 113.1511 118.9108 113.3041 115.9253 122.3941 114.1547 123.9621 116.5453 111.5337 109.1994 112.4127 110.9295 107.8869 107.8138 108.4489 112.7646 109.9288 109.9243 108.1892 108.022 107.8673 126.7554 115.6444 117.6001 122.8706 113.7006 123.4287 120.7791 125.0451 114.1755 109.1488 106.6413 110.7001 109.3631 109.847 111.0695 112.1782 110.6326 110.6536 108.3535 108.3652 106.4507 110.0502 110.1648 113.8067 106.4006 107.9931 108.13 125.024 108.5372 126.414 125.1134 108.6148 126.2612 109.5343 108.9461 109.9298 110.6743 111.4008 106.2861 109.7542 108.5222 110.1011 110.7882 111.377 106.2087 111.7855 109.5805 108.8674 110.2168 109.0829 107.186 111.8338 109.5426 108.9338 110.2227 109.0434 107.1398 124.5776 128.5407 106.8767 124.625 128.5484 106.8256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -14.6381 165.4248 -108.7883 133.1707 12.2364 -74.4123 41.9061 164.0444 77.8098 -165.8719 -43.7335 -17.3104 161.9346 -173.0366 6.2084 17.778 -161.8766 173.3808 -6.2738 -142.2513 5.8025 3.3684 151.4222 5.8061 145.3539 -135.1869 4.3609 95.6938 -24.0037 -145.6204 165.8273 46.1298 -75.4869 -52.3232 -172.0207 66.3625 37.2577 -83.5551 157.8539 -31.8528 -152.6656 88.7434 -175.5575 63.6297 -54.9613 135.544 -10.6758 -5.8726 -152.0924 138.6232 -41.292 -149.0698 31.015 -8.6283 171.4564 -59.7821 120.2812 12.0685 -167.8683 159.7438 -20.1929 -179.9496 -0.1445 -0.0358 179.7693 -0.0883 -121.2083 121.0613 -179.9134 58.9667 -58.7637 -120.9019 122.0833 0.4594 58.9145 -58.1003 -179.7242 -0.7074 178.1665 -178.9918 -0.1178 -14.7686 106.4206 -137.4851 163.2099 -75.6008 40.4935 175.4711 -3.7342 -2.7831 178.0117 -13.6284 107.5713 -136.5741 167.6951 -71.1052 44.7494 -175.7095 3.9271 3.1481 -177.2153 44.3908 166.8814 -76.1838 -75.7485 46.7421 163.6769 166.2287 -71.2807 45.6541 43.2939 165.7979 -77.3063 -76.5324 45.9717 162.8674 165.4832 -72.0128 44.883 -61.3966 176.4883 59.1398 176.4771 54.3619 -62.9866 59.0523 -63.0628 179.5887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00127 0.00190 0.00213 0.00223 0.00254 0.00260 0.00420 0.00430 0.00603 0.00714 0.00780 0.00905 0.01193 0.01232 0.01478 0.01849 0.01870 0.01985 0.02150 0.02310 0.02447 0.02513 0.02875 0.03018 0.03284 0.03797 0.03858 0.03945 0.03949 0.04007 0.04262 0.04359 0.04485 0.04491 0.04559 0.04597 0.04669 0.05430 0.05470 0.05543 0.05602 0.05746 0.05861 0.05989 0.06093 0.06276 0.06920 0.06996 0.07117 0.07532 0.07912 0.08415 0.08730 0.09603 0.09738 0.09885 0.10247 0.11875 0.12010 0.12033 0.12344 0.12428 0.13140 0.13658 0.13818 0.13939 0.14054 0.14246 0.14386 0.14659 0.14720 0.14828 0.15575 0.15741 0.15779 0.17035 0.17410 0.18034 0.18716 0.19013 0.19280 0.20470 0.21040 0.21110 0.22047 0.22195 0.22904 0.24119 0.24249 0.24642 0.25136 0.25310 0.25532 0.26545 0.26768 0.28744 0.29675 0.29894 0.30212 0.31130 0.31361 0.31760 0.31892 0.32204 0.32320 0.32362 0.32414 0.32432 0.32575 0.32690 0.32700 0.32844 0.32930 0.33218 0.33379 0.33510 0.33544 0.33603 0.33679 0.33732 0.34029 0.34146 0.34188 0.34399 0.34821 0.34959 0.35052 0.35138 0.35362 0.35659 0.35784 0.38087 0.39682 0.46567 0.49686 0.61065 0.70102 0.77440 0.78058 0.81311 Angle between quadratic step and forces= 76.26 degrees. 1 2 0.00060579 0.00000021 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56223 2.73447 2.30666 2.29689 2.29561 2.71220 2.66122 2.66191 2.85392 2.91204 2.86791 2.86680 2.89798 2.79812 2.04565 2.77972 2.04729 2.06810 2.05661 2.06859 2.06102 2.06913 2.06807 2.53761 2.05428 2.84951 2.84658 2.05215 2.05188 2.06448 2.07234 2.07226 2.07189 2.07176 2.05970 2.53698 2.81469 2.80935 2.81417 2.80899 2.91079 2.07323 2.06751 2.91046 2.07351 2.06764 2.90613 2.06441 2.07080 2.06445 2.07068 2.08136 2.14561 2.15290 1.89797 2.05940 2.10040 2.09586 2.01493 1.97335 2.15074 1.97486 2.07538 1.97753 2.02328 2.13618 1.99238 2.16355 2.03410 1.94663 1.90589 1.96197 1.93609 1.88298 1.88171 1.89279 1.96811 1.91862 1.91854 1.88826 1.88534 1.88264 2.21230 2.01837 2.05251 2.14450 1.98445 2.15424 2.10799 2.18245 1.99274 1.90501 1.86124 1.93208 1.90875 1.91719 1.93853 1.95788 1.93090 1.93127 1.89113 1.89133 1.85792 1.92074 1.92274 1.98630 1.85704 1.88483 1.88722 2.18208 1.89433 2.20634 2.18364 1.89569 2.20367 1.91173 1.90147 1.91864 1.93163 1.94431 1.85504 1.91557 1.89407 1.92163 1.93362 1.94390 1.85369 1.95102 1.91254 1.90010 1.92365 1.90386 1.87075 1.95187 1.91188 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-0.00060 3.13757 -0.00132 -2.11526 2.11313 -3.13984 1.02940 -1.02538 -2.10955 2.13133 0.00861 1.02881 -1.01349 -3.13621 -0.01240 3.10952 -3.12400 -0.00208 -0.25781 1.85733 -2.39961 2.84844 -1.31961 0.70664 3.06258 -0.06513 -0.04848 3.10699 -0.23773 1.87764 -2.38351 2.92698 -1.24083 0.78120 -3.06670 0.06853 0.05494 -3.09302 0.77484 2.91270 -1.32958 -1.32199 0.81587 2.85678 2.90130 -1.24402 0.79688 0.75553 2.89363 -1.34934 -1.33587 0.80224 2.84245 2.88810 -1.25698 0.78324 -1.07158 3.08029 1.03218 3.08010 0.94878 -1.09933 1.03064 -1.10067 3.13440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.003434 0.000606 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.151198e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2143.4256748327 49 49 49 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 -0.0541853320 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.263809 0.000000 3.364908 5.442122 0.000000 3.434052 3.378344 4.568435 0.000000 2.348669 3.705546 2.324516 2.324760 0.000000 3.111702 3.589208 5.411772 4.629200 4.600419 0.000000 2.884959 3.766939 5.213242 5.444293 4.844524 1.510228 0.000000 2.367593 2.373176 5.409901 4.489196 4.380736 1.540983 1.533543 0.000000 3.092478 4.020080 4.543122 3.845268 3.766298 1.517633 2.595315 2.649985 0.000000 4.554547 4.532036 6.863632 5.555878 5.950814 1.517044 2.626231 2.585537 2.531522 0.000000 4.207370 4.831781 6.468707 6.876393 6.284971 2.631360 1.480703 2.596109 3.893551 3.089738 0.000000 1.355873 1.220630 4.679643 3.508367 3.305924 2.639532 2.652521 1.470967 3.093304 3.836526 3.854594 0.000000 5.018021 5.941054 6.807709 7.936434 7.041393 3.804828 2.524950 3.819944 4.860244 4.279954 1.342843 4.917245 0.000000 1.447019 2.751092 2.904432 2.914505 1.435235 4.383953 4.318101 3.707353 4.025700 5.787383 5.648937 2.418626 6.402653 0.000000 6.429481 7.110545 8.289089 9.325688 8.521897 5.044473 3.893931 5.024242 6.211806 5.189497 2.479786 6.194187 1.507893 7.820601 0.000000 5.030086 6.449869 6.083069 8.089974 6.800323 4.427720 3.094228 4.515880 5.101524 5.209093 2.528902 5.326384 1.506343 6.262123 2.530463 0.000000 4.162456 5.707697 2.437047 3.474431 2.325704 5.326438 5.792018 5.740945 3.989045 6.505974 7.205546 5.102978 7.828488 3.687609 9.326466 7.385898 0.000000 4.178304 5.217363 3.474147 2.436348 2.325066 5.104639 5.853636 5.502137 3.766934 6.127859 7.315151 4.818228 8.134376 3.689191 9.609360 7.931157 1.342514 0.000000 5.442925 7.122112 3.138377 4.877074 3.769343 6.252755 6.689706 6.884786 4.837406 7.335766 8.007529 6.421504 8.480164 5.075382 9.946132 7.876912 1.489469 2.513189 0.000000 5.474472 6.211520 4.877944 3.134876 3.767587 5.827756 6.820213 6.434251 4.425627 6.565935 8.240667 5.905245 9.121553 5.078054 10.551376 9.011506 2.513956 1.489193 3.053964 0.000000 6.340695 7.751505 4.570419 5.197754 4.737849 6.556157 7.270439 7.414243 5.047444 7.379640 8.566557 7.103161 9.133720 6.092113 10.553261 8.679461 2.474953 2.816059 1.540325 2.549287 0.000000 6.562096 7.591227 5.221207 4.591330 4.737463 6.881983 7.781220 7.625204 5.389886 7.621530 9.158519 7.165552 9.897973 6.140615 11.330852 9.610127 2.819984 2.477933 2.548703 1.540151 1.537858 0.000000 3.091231 4.900247 1.215463 3.454828 1.408258 4.985103 5.115018 5.059490 3.945802 6.364861 6.505813 4.252569 7.062966 2.498166 8.569475 6.561694 1.486646 2.298152 2.656603 3.747318 3.898571 4.285963 0.000000 3.127205 3.856890 3.455037 1.214784 1.408624 4.570117 5.231495 4.583197 3.551773 5.686609 6.709317 3.641624 7.627947 2.503424 9.085037 7.568042 2.299103 1.486451 3.747743 2.654391 4.274598 3.908764 2.289633 0.000000 2.491754 4.004495 4.289010 5.340271 4.298014 2.176723 1.082513 2.199336 2.673088 3.506493 2.183088 2.794969 2.763725 3.830750 4.260000 2.763663 5.158073 5.438279 5.992792 6.540596 6.743404 7.378613 4.361135 4.905923 0.000000 3.275678 2.565799 6.455803 5.124945 5.301659 2.216899 2.238404 1.083379 3.517502 2.665056 2.760928 2.123045 4.042517 4.527934 4.992793 5.014398 6.751674 6.406889 7.921064 7.248740 8.383124 8.509332 6.087304 5.413141 3.100557 0.000000 4.076562 5.105310 4.995012 4.694310 4.565512 2.143196 3.132007 3.541300 1.094392 2.713500 4.197995 4.156105 5.008153 4.981444 6.286790 5.174764 4.271043 4.169465 4.801837 4.607828 4.808286 5.331001 4.471591 4.302524 3.180094 4.335193 0.000000 2.465183 3.948790 3.462957 3.621978 2.938901 2.178786 2.704922 2.871919 1.088311 3.482402 4.113775 2.932933 4.917295 3.265796 6.372815 4.873808 3.205838 3.256667 4.117897 4.217292 4.625176 5.090791 2.949637 3.041215 2.353493 3.900703 1.764580 0.000000 3.398916 3.873435 4.902727 3.115560 3.661173 2.165262 3.453362 3.054239 1.094652 2.848542 4.757396 3.229803 5.831347 4.071169 7.144062 6.156670 3.900042 3.316218 4.861262 3.760042 4.883635 4.915054 4.067041 3.056437 3.620819 3.781893 1.768881 1.771072 0.000000 4.975251 4.672879 7.578705 6.262676 6.651404 2.184348 2.815049 2.708599 3.490054 1.090646 2.826100 4.085107 4.035503 6.280663 4.705655 5.212013 7.434778 7.065218 8.321286 7.565373 8.436850 8.669525 7.153478 6.481083 3.852241 2.382500 3.748487 4.337571 3.820291 0.000000 5.253118 5.530797 7.151165 6.250751 6.507111 2.152361 3.081659 3.472071 2.811904 1.094934 3.346708 4.729946 4.306680 6.485703 5.131615 5.142611 6.721761 6.452352 7.348765 6.790940 7.285083 7.672099 6.712228 6.242521 3.829062 3.658723 2.548490 3.765788 3.270630 1.770292 0.000000 4.878122 4.534080 7.188559 5.172041 5.986685 2.151885 3.504200 3.073315 2.744384 1.094375 4.125561 4.063160 5.354276 5.942032 6.256581 6.255828 6.504012 5.913879 7.379369 6.159528 7.265846 7.300837 6.520851 5.477046 4.316084 3.075462 2.975296 3.781614 2.622466 1.767967 1.769696 0.000000 4.807837 4.950539 7.366207 7.205314 6.924233 2.901268 2.183456 2.785210 4.346603 2.882355 1.087080 4.162742 2.082690 6.246506 2.639102 3.489573 7.931621 7.887569 8.794851 8.714854 9.246920 9.725484 7.291752 7.207867 3.110181 2.531686 4.666055 4.766160 5.056640 2.253848 3.238651 3.854784 0.000000 2.042834 3.539353 2.647162 3.916182 2.067050 5.112998 4.766721 4.375972 4.811623 6.576398 5.979180 3.166286 6.540998 1.085948 7.936987 6.207069 4.088916 4.377285 5.337489 5.833555 6.544035 6.731353 2.683751 3.372780 4.114290 5.192570 5.694685 3.934898 5.007091 7.016857 7.224000 6.846714 6.673546 0.000000 2.093704 2.319737 3.903063 2.684221 2.072935 4.821406 4.881786 3.959235 4.588877 6.092978 6.168269 2.509896 7.034236 1.085810 8.387227 7.059777 4.387060 4.108602 5.841956 5.360442 6.743314 6.565673 3.371016 2.708995 4.585169 4.584019 5.616759 4.011030 4.432620 6.505592 6.910502 6.111742 6.617401 1.790548 0.000000 6.706486 7.047952 8.896016 9.416229 8.866513 5.053318 4.090857 4.984999 6.369376 4.936339 2.611329 6.250221 2.170470 8.129618 1.092474 3.482774 9.767106 9.908900 10.469296 10.778963 10.987039 11.655097 9.054457 9.311563 4.693391 4.731178 6.483666 6.681246 7.201465 4.258955 4.946266 5.942570 2.300334 8.351582 8.583809 0.000000 6.777688 7.473786 8.587662 9.872354 8.923036 5.830693 4.537922 5.589186 6.988645 6.116038 3.205532 6.606838 2.154469 8.105443 1.096638 2.791740 9.861909 10.208623 10.507723 11.245280 11.233630 12.028349 8.976399 9.613115 4.774746 5.540679 7.148210 7.031271 7.923955 5.604709 6.147791 7.169357 3.411165 8.094105 8.657842 1.774991 0.000000 7.163603 7.991943 8.722820 9.967224 9.123541 5.572356 4.537123 5.800954 6.610268 5.613295 3.204920 7.012441 2.154699 8.547288 1.096594 2.790512 9.690661 10.036711 10.164297 10.912619 10.703871 11.579269 9.035355 9.656149 4.827613 5.845159 6.506888 6.795609 7.584176 5.218718 5.341803 6.690514 3.409582 8.661878 9.186483 1.775086 1.756771 0.000000 5.901041 7.390172 6.598705 8.785432 7.492020 4.997974 3.846715 5.348753 5.543415 5.623091 3.236144 6.233710 2.145603 7.106479 2.781899 1.096399 7.783483 8.394197 8.088625 9.385364 8.804866 9.849928 7.101645 8.200864 3.533023 5.857798 5.401789 5.368507 6.629754 5.682326 5.343177 6.681271 4.112042 7.064461 7.956768 3.784712 3.135534 2.592681 0.000000 5.438222 6.838852 6.428650 8.690561 7.258547 5.295024 3.857787 5.129672 6.000457 6.134247 3.243547 5.785922 2.146994 6.580541 2.777463 1.096329 8.006466 8.610743 8.525620 9.781831 9.451328 10.384885 7.037375 8.162607 3.470902 5.564628 6.168862 5.674970 7.027415 6.047150 6.156811 7.170694 4.119453 6.366821 7.352529 3.782871 2.589181 3.124600 1.755793 0.000000 4.212736 5.886893 5.000668 7.226294 5.807083 3.975905 2.713182 4.099930 4.399198 5.003567 2.719325 4.714016 2.186895 5.362548 3.493368 1.089945 6.335628 6.937653 6.834303 8.063531 7.702024 8.633392 5.494499 6.618016 2.047315 4.799912 4.527444 4.003276 5.452091 5.200764 4.996074 5.973197 3.795516 5.295831 6.233875 4.337612 3.799409 3.800836 1.768716 1.770193 0.000000 6.079317 7.769398 3.374708 5.420931 4.192591 7.229583 7.583812 7.740592 5.849727 8.368408 8.906825 7.140730 9.332287 5.498773 10.806656 8.639278 2.117375 3.126464 1.097107 3.635473 2.183919 2.934831 3.055088 4.285237 6.824493 8.781836 5.876416 5.065395 5.846519 9.333545 8.418729 8.406713 9.725216 5.616385 6.224447 11.370831 11.303738 11.040331 8.866134 9.201290 7.574056 0.000000 5.431126 7.320159 2.968576 5.511654 4.134055 6.090225 6.352852 6.785502 4.757555 7.197938 7.564112 6.473267 7.886980 5.266488 9.321117 7.156609 2.127553 3.296330 1.094078 3.955198 2.190767 3.493438 2.855194 4.354263 5.575255 7.849305 4.601197 3.987724 5.020108 8.155122 7.110854 7.393380 8.423715 5.417006 6.163883 9.922318 9.862548 9.464285 7.276022 7.795337 6.130085 1.753245 0.000000 5.490774 6.071840 5.376615 3.280494 4.196598 5.262202 6.415284 6.037947 3.885699 5.798385 7.773452 5.727717 8.711627 5.363172 10.083501 8.736615 3.128949 2.111832 3.646148 1.097257 2.943768 2.185317 4.265019 3.015493 6.280585 6.784597 3.960447 3.940299 3.124459 6.819553 5.968266 5.313406 8.159957 6.219032 5.637754 10.237417 10.851335 10.412408 9.072243 9.584360 7.863461 4.419747 4.362156 0.000000 5.921628 6.342287 5.541129 3.030476 4.124291 6.455287 7.488796 6.907111 5.161648 7.143282 8.926111 6.243961 9.881894 5.366228 11.304544 9.845776 3.294979 2.129513 3.949051 1.094146 3.492393 2.190367 4.364974 2.876611 7.270153 7.636846 5.465091 4.999788 4.359217 8.090112 7.474935 6.622459 9.330603 6.155733 5.441052 11.473809 11.980401 11.729894 10.287592 10.584523 8.904135 4.341585 4.923237 1.752531 0.000000 7.345629 8.827813 5.290164 6.259996 5.723023 7.523578 8.191972 8.431989 6.024200 8.307429 9.434786 8.154293 9.915067 7.078951 11.307935 9.369419 3.409627 3.863012 2.166536 3.494506 1.092437 2.172456 4.771430 5.327751 7.625591 9.411022 5.678608 5.603210 5.914068 9.372155 8.123408 8.216961 10.145573 7.450962 7.757932 11.787945 11.985754 11.382825 9.400719 10.131173 8.403752 2.434420 2.596168 3.887969 4.330346 0.000000 6.159539 7.534625 4.808413 5.249026 4.914091 5.882891 6.670946 6.909425 4.385421 6.575782 7.895279 6.805825 8.469680 6.160556 9.840406 8.098773 2.841769 3.062954 2.159884 2.772950 1.095821 2.160497 4.147900 4.406995 6.233111 7.848062 3.969500 4.128230 4.287312 7.649178 6.378294 6.483824 8.535161 6.692244 6.841687 10.238251 10.586186 9.938263 8.162935 8.949682 7.185934 3.062591 2.428632 2.747589 3.820941 1.761158 0.000000 7.432112 8.319836 6.268828 5.293374 5.721736 7.411860 8.431794 8.271876 5.930493 7.968348 9.764431 7.920556 10.533638 7.095326 11.922835 10.315357 3.864406 3.409519 3.494219 2.165915 2.172547 1.092460 5.331326 4.772469 8.117079 9.100101 5.748498 5.797168 5.384906 9.033837 7.942357 7.557123 10.266790 7.745353 7.472538 12.198325 12.681594 12.121881 10.495675 11.148025 9.382270 3.880887 4.331421 2.431322 2.600090 2.476897 2.516233 0.000000 6.981110 8.021280 5.335189 4.897636 4.916834 7.691971 8.504038 8.293593 6.224385 8.528879 9.916256 7.673743 10.632839 6.346704 12.096009 10.271291 3.076838 2.855788 2.772208 2.160541 2.159940 1.095756 4.450447 4.192332 8.030010 9.192062 6.264332 5.805988 5.751473 9.552712 8.642765 8.215716 10.518607 6.837631 6.721447 12.454696 12.735044 12.380610 10.551038 10.975632 9.253565 2.736145 3.818860 3.062762 2.425012 2.515013 3.060969 1.760600 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5952,1.254,-1.1787;.998,3.2496,-.1887;-1.5519,-.892,-2.6305;-2.174,2.3411,.5367;-1.7375,1.0255,-1.3297;1.8076,.1746,1.476;2.6956,-.0802,.2813;2.2035,1.346,.5563;.3933,-.3745,1.4425;2.3964,.2154,2.8736;4.1428,-.3722,.3935;1.2251,2.054,-.2834;4.8352,-1.2845,-.3076;-.5988,1.7351,-1.8395;6.3144,-1.471,-.082;4.2511,-2.1964,-1.3546;-2.9722,-.8249,-.6512;-3.1545,.1257,.2792;-3.5917,-2.1791,-.6225;-4.0172,-.0105,1.4853;-4.157,-2.4572,.7831;-4.9247,-1.2463,1.3394;-2.0252,-.3092,-1.6746;-2.3343,1.3104,-.086;2.1779,-.5611,-.5389;2.9211,2.0299,.9935;.3695,-1.3393,1.9585;.0322,-.5293,.4275;-.2997,.2981,1.9579;3.3819,.6816,2.9029;2.4872,-.8011,3.2701;1.7357,.7782,3.5403;4.6871,.2207,1.1242;-.4802,1.5139,-2.896;-.7251,2.8011,-1.6756;6.7032,-.7955,.6836;6.8718,-1.298,-1.0104;6.5322,-2.5014,.2236;4.4138,-3.2437,-1.0739;4.7637,-2.0494,-2.3125;3.1827,-2.0533,-1.5162;-4.3881,-2.2225,-1.3758;-2.8538,-2.933,-.9124;-3.3711,-.1038,2.3673;-4.6048,.9007,1.6322;-4.808,-3.3338,.7491;-3.3272,-2.6961,1.4578;-5.3664,-1.4918,2.308;-5.7497,-1.0034,.6605; 0.3736611 0.1331946 0.1259532 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= 678 RedAO= T EigKep= 1.33D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.13D-07 NBFU= 677 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= 700 699 699 700 700 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10711108094 -1095.10711108 1 1.090401175053e+03 -6.838452259758e+03 2.509557766288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 15212 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.23D-14 1.00D-09 XBig12= 2.42D+02 4.59D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.23D-14 1.00D-09 XBig12= 4.28D+01 1.05D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 4.10D-01 6.11D-02. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 1.42D-03 3.46D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 3.49D-06 2.36D-04. 120 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 6.72D-09 7.58D-06. 37 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 9.13D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 1.18D-14 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 895 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.284 -14.932 374.503 -28.470 47.381 344.717 316.444 -19.916 386.363 -28.317 60.933 354.006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT112350.200S 2024-10-10T11:39:09.000 -19.17811 -19.14197 -19.14153 -19.12328 -14.37211 -10.31739 -10.31155 -10.31132 -10.27330 -10.20590 -10.20510 -10.19927 -10.18820 -10.18429 -10.17766 -10.17763 -10.17575 -10.16567 -10.16545 -10.16082 -10.15642 -10.15553 -10.15495 -10.15488 -1.12125 -1.09279 -1.07749 -1.03468 -0.97587 -0.88533 -0.86666 -0.80651 -0.79643 -0.76194 -0.74631 -0.72937 -0.69828 -0.68852 -0.68604 -0.67443 -0.65732 -0.63363 -0.61647 -0.59358 -0.56433 -0.55831 -0.55201 -0.53071 -0.51921 -0.50184 -0.49529 -0.49252 -0.48475 -0.47374 -0.46631 -0.46119 -0.45481 -0.44569 -0.43849 -0.43702 -0.43479 -0.42945 -0.42267 -0.41842 -0.41504 -0.40417 -0.40341 -0.39822 -0.38813 -0.38606 -0.37839 -0.37785 -0.37472 -0.36875 -0.36271 -0.35000 -0.34142 -0.33796 -0.33387 -0.33036 -0.32754 -0.32161 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1.97920 1.99445 2.00588 2.00978 2.01726 2.02934 2.03496 2.03774 2.05202 2.05457 2.06657 2.07941 2.08641 2.10076 2.10882 2.11067 2.12202 2.14882 2.16212 2.17267 2.18648 2.19297 2.19801 2.20370 2.21958 2.22704 2.23255 2.24160 2.25105 2.25681 2.26526 2.29153 2.29373 2.31093 2.32194 2.32778 2.33983 2.34970 2.35143 2.36402 2.38727 2.41528 2.43146 2.43720 2.44127 2.45691 2.46102 2.47791 2.49367 2.51101 2.51401 2.51822 2.52252 2.52770 2.53091 2.53291 2.54361 2.55061 2.55997 2.56158 2.56345 2.56727 2.58039 2.58776 2.59421 2.59876 2.60739 2.61067 2.62256 2.63502 2.64584 2.64793 2.66945 2.68472 2.68925 2.70087 2.71275 2.71572 2.72814 2.73092 2.74784 2.75870 2.77011 2.77528 2.78075 2.78410 2.79591 2.80057 2.81510 2.81945 2.82218 2.83707 2.84133 2.84234 2.85523 2.86084 2.87151 2.87956 2.88116 2.89148 2.89605 2.90546 2.91172 2.91650 2.92368 2.93390 2.93779 2.95223 2.96119 2.96813 2.97925 2.98353 2.98558 3.00060 3.02300 3.05239 3.05956 3.07222 3.08134 3.09578 3.10670 3.11806 3.12951 3.16112 3.16929 3.19096 3.20696 3.20835 3.22580 3.25176 3.26196 3.28170 3.29835 3.31181 3.33812 3.34893 3.35921 3.36276 3.41238 3.42896 3.44390 3.46085 3.48801 3.52809 3.56960 3.57379 3.58671 3.66055 3.67552 3.69402 3.71968 3.74800 3.76920 3.78388 3.79064 3.81213 3.83461 3.83604 3.83773 3.84790 3.85740 3.86040 3.86332 3.86544 3.87653 3.90422 3.93215 3.97731 4.03552 4.09670 4.12884 4.14294 4.15234 4.17540 4.24095 4.27532 4.28125 4.30874 4.31518 4.40589 4.48810 4.56158 4.59686 4.93291 5.02471 5.07409 5.08576 5.11498 5.12844 5.22402 5.24353 5.27918 5.40492 5.65356 5.76294 5.81826 5.89384 23.67549 23.70220 23.80221 23.82196 23.84663 23.87058 23.87673 23.88687 23.89804 23.93901 23.94336 23.96342 23.96397 23.97958 23.99829 24.01274 24.02618 24.20066 24.24965 35.55144 49.91590 50.00465 50.02503 50.06341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N 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 H -0.010674 -0.377287 -0.388944 -0.372575 0.152179 0.634376 0.359406 -0.417496 -0.945231 -0.463599 -0.256763 0.008511 0.109861 -0.150756 -0.601961 -0.765894 0.501764 0.611831 -0.673992 -0.496868 -0.248554 -0.508094 -0.023615 -0.039712 0.183323 0.196149 0.163050 0.169151 0.178159 0.152745 0.162738 0.166039 0.138406 0.224986 0.218450 0.151065 0.158861 0.159826 0.164836 0.161880 0.152554 0.204186 0.190301 0.198256 0.196160 0.166815 0.164409 0.168671 0.173074 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.010674 -0.377287 -0.388944 -0.372575 0.152179 0.634376 0.542730 -0.221347 -0.434872 0.017923 -0.118356 0.008511 0.109861 0.292680 -0.132209 -0.286624 0.501764 0.611831 -0.279505 -0.102452 0.082670 -0.166350 -0.023615 -0.039712 0.00000 -1.02480562e+00 -2.66754301e+00 8.94658085e-01 3.32283803e+02 -1.49322762e+01 3.74503088e+02 -2.84698798e+01 4.73809920e+01 3.44716977e+02 -9.5564 -7.9672 -0.0007 -0.0005 -0.0003 3.8811 16.3914 23.5960 26.0588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8352 23.5427 25.8253 33.7791 57.0752 70.2950 83.3410 101.1668 113.1922 114.7411 131.3826 135.9427 150.0450 181.5286 187.0264 197.0263 220.7362 238.3223 247.1771 264.5946 284.3918 287.9299 294.8512 324.0815 342.3197 346.5091 353.0837 399.3341 412.6527 438.1245 444.6654 456.5260 464.8278 478.7762 512.3152 524.9601 553.9825 563.5211 616.2974 648.1307 662.3801 708.2274 727.2770 757.7623 771.7554 777.3265 825.4891 831.7970 837.9968 845.7265 861.5401 880.2823 882.0458 911.7903 936.0353 943.5051 954.7982 967.9049 971.8034 979.4692 982.8380 994.5003 1010.7550 1024.9075 1061.7172 1067.1563 1077.0278 1087.6128 1095.2081 1097.0612 1100.0284 1129.6803 1146.8774 1159.1689 1176.2757 1198.3562 1200.6779 1225.1537 1242.7592 1245.6350 1251.2528 1262.0073 1288.4521 1309.2280 1345.1587 1348.9068 1359.0416 1361.2059 1375.2298 1380.7364 1386.8346 1405.1811 1408.1684 1411.5112 1412.6672 1416.5287 1422.9259 1443.5639 1445.8972 1446.8692 1455.7011 1470.8409 1473.7503 1476.2805 1477.1487 1478.0894 1480.2272 1482.1286 1482.6286 1495.7672 1501.7762 1670.8758 1684.9262 1703.9888 1713.3328 1784.5125 3003.1498 3011.4914 3015.9173 3017.6363 3020.9869 3022.0723 3026.7018 3028.1508 3046.0764 3050.4870 3063.2294 3064.3665 3075.3942 3077.2559 3080.0074 3080.6324 3092.9362 3110.7044 3116.1825 3131.8444 3136.7271 3151.2183 3169.8413 3178.5553 3195.6436 3.8133 4.4894 4.4486 3.8616 4.4648 4.4491 4.4740 3.1456 3.5046 4.0442 1.4453 2.3459 2.9768 3.4192 1.2391 2.4981 1.4960 3.4552 2.6453 3.1850 1.8204 1.8893 3.0275 2.3036 5.4262 2.8770 2.8105 2.3974 3.6023 2.6626 2.9911 2.7140 2.9783 3.7452 3.0692 5.1636 2.8893 3.5661 5.9560 4.0794 6.3101 4.1898 3.7826 5.7039 4.8977 4.0995 4.3629 3.6568 2.2151 2.1730 3.1108 1.5040 3.5710 1.6081 2.8642 3.3890 3.5560 1.4061 2.8441 1.9754 2.0677 1.4879 1.2642 1.5246 1.6785 2.0254 1.5008 3.6623 2.0158 1.6660 1.4984 1.8839 1.1440 2.6109 1.6544 2.4334 2.4235 2.7395 3.1660 1.7804 1.3007 2.4104 1.2234 1.8093 1.3581 1.2882 1.4450 1.3599 2.3997 2.7078 1.4139 1.3110 1.3263 1.2684 3.1898 1.2585 1.3075 1.1093 1.0872 1.6148 1.0443 1.0419 1.0495 1.0651 1.0978 1.0714 1.0878 1.0923 1.1121 1.2311 1.0490 10.3529 12.6693 9.2301 6.1668 12.4433 1.0379 1.0411 1.0693 1.0694 1.0382 1.0664 1.0416 1.0621 1.0998 1.0994 1.0924 1.0937 1.1022 1.1015 1.0956 1.1036 1.1007 1.0996 1.0970 1.0574 1.0880 1.0931 1.0897 1.0858 1.1137 0.0006 0.0015 0.0017 0.0026 0.0086 0.0130 0.0183 0.0190 0.0265 0.0314 0.0147 0.0255 0.0395 0.0664 0.0255 0.0571 0.0429 0.1156 0.0952 0.1314 0.0867 0.0923 0.1551 0.1425 0.3746 0.2035 0.2064 0.2253 0.3614 0.3011 0.3485 0.3333 0.3791 0.5058 0.4746 0.8384 0.5224 0.6672 1.3329 1.0096 1.6312 1.2382 1.1788 1.9297 1.7187 1.4594 1.7517 1.4907 0.9165 0.9157 1.3604 0.6866 1.6369 0.7877 1.4786 1.7775 1.9100 0.7761 1.5825 1.1166 1.1768 0.8671 0.7609 0.9436 1.1148 1.3590 1.0257 2.5524 1.4246 1.1813 1.0683 1.4165 0.8865 2.0670 1.3487 2.0589 2.0584 2.4227 2.8809 1.6276 1.1998 2.2619 1.1966 1.8272 1.4479 1.3810 1.5725 1.4846 2.6740 3.0415 1.6022 1.5251 1.5495 1.4889 3.7505 1.4878 1.5598 1.3620 1.3392 1.9917 1.3038 1.3280 1.3430 1.3677 1.4113 1.3792 1.4043 1.4137 1.4403 1.6228 1.3939 17.0295 21.1917 15.7903 10.6659 23.3466 5.5151 5.5628 5.7304 5.7374 5.5826 5.7384 5.6220 5.7383 6.0125 6.0277 6.0393 6.0510 6.1422 6.1455 6.1235 6.1708 6.2039 6.2689 6.2766 6.1107 6.3074 6.3954 6.4509 6.4636 6.7007 0.3231 0.7086 0.7548 1.1797 1.6116 1.9387 1.6429 1.0275 7.2022 3.3819 2.9149 4.9856 0.0213 2.6158 2.9079 2.0070 1.1745 0.8602 0.6568 6.0018 0.5779 1.0173 2.4803 4.0549 18.3796 7.1327 16.1685 1.2662 10.6138 4.9436 0.5505 18.8685 7.0559 23.3110 7.5262 32.9430 8.7599 30.4710 52.9469 11.4005 1.9267 1.9335 33.2340 43.5867 21.4641 8.2173 29.0692 7.8194 2.7143 7.7233 70.7755 60.3606 81.5514 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6287,.9861,-1.4156;1.5856,2.938,-.7836;-2.1256,-.7907,-2.1767;-1.4957,2.787,.5934;-1.6888,1.2379,-1.1292;2.1133,-.0659,1.1087;2.6857,-.6133,-.1772;2.5341,.9038,-.0126;.6423,-.3074,1.3933;2.9616,-.0166,2.3654;4.0457,-1.1899,-.2793;1.5608,1.7179,-.7568;4.4031,-2.2894,-.9624;-.5596,1.6416,-1.9178;5.8359,-2.7593,-.9733;3.4642,-3.1541,-1.7623;-3.0918,-.2399,-.0082;-2.9062,.8118,.8053;-3.9369,-1.4253,.3064;-3.5255,.9746,2.1498;-4.2576,-1.444,1.8129;-4.6598,-.052,2.3281;-2.2842,-.0336,-1.2392;-1.9658,1.7584,.1501;1.9363,-1.0509,-.8243;3.4389,1.4606,.1992;.5393,-1.1923,2.029;.0667,-.4789,.4857;.2028,.5413,1.927;4.0035,.2335,2.1618;2.9357,-.9873,2.8714;2.5622,.7327,3.0558;4.8242,-.6575,.2612;-.6941,1.301,-2.9401;-.4486,2.721,-1.8773;6.4872,-2.1106,-.3829;6.2228,-2.7959,-1.9988;5.9117,-3.7786,-.5762;3.4791,-4.1808,-1.3778;3.7974,-3.2094,-2.8053;2.4313,-2.8064,-1.7542;-4.8593,-1.3724,-.2853;-3.4253,-2.3411,-.0042;-2.7483,.8323,2.9111;-3.891,1.9983,2.274;-5.0556,-2.164,2.0084;-3.3716,-1.7862,2.3595;-4.9411,-.1063,3.3823;-5.5413,.2927,1.776; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tetramethrin_1R CONF179 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2143.4256748327 49 49 49 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 -0.0541853320 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.263809 0.000000 3.364908 5.442122 0.000000 3.434052 3.378344 4.568435 0.000000 2.348669 3.705546 2.324516 2.324760 0.000000 3.111702 3.589208 5.411772 4.629200 4.600419 0.000000 2.884959 3.766939 5.213242 5.444293 4.844524 1.510228 0.000000 2.367593 2.373176 5.409901 4.489196 4.380736 1.540983 1.533543 0.000000 3.092478 4.020080 4.543122 3.845268 3.766298 1.517633 2.595315 2.649985 0.000000 4.554547 4.532036 6.863632 5.555878 5.950814 1.517044 2.626231 2.585537 2.531522 0.000000 4.207370 4.831781 6.468707 6.876393 6.284971 2.631360 1.480703 2.596109 3.893551 3.089738 0.000000 1.355873 1.220630 4.679643 3.508367 3.305924 2.639532 2.652521 1.470967 3.093304 3.836526 3.854594 0.000000 5.018021 5.941054 6.807709 7.936434 7.041393 3.804828 2.524950 3.819944 4.860244 4.279954 1.342843 4.917245 0.000000 1.447019 2.751092 2.904432 2.914505 1.435235 4.383953 4.318101 3.707353 4.025700 5.787383 5.648937 2.418626 6.402653 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8.215716 10.518607 6.837631 6.721447 12.454696 12.735044 12.380610 10.551038 10.975632 9.253565 2.736145 3.818860 3.062762 2.425012 2.515013 3.060969 1.760600 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5952,1.254,-1.1787;.998,3.2496,-.1887;-1.5519,-.892,-2.6305;-2.174,2.3411,.5367;-1.7375,1.0255,-1.3297;1.8076,.1746,1.476;2.6956,-.0802,.2813;2.2035,1.346,.5563;.3933,-.3745,1.4425;2.3964,.2154,2.8736;4.1428,-.3722,.3935;1.2251,2.054,-.2834;4.8352,-1.2845,-.3076;-.5988,1.7351,-1.8395;6.3144,-1.471,-.082;4.2511,-2.1964,-1.3546;-2.9722,-.8249,-.6512;-3.1545,.1257,.2792;-3.5917,-2.1791,-.6225;-4.0172,-.0105,1.4853;-4.157,-2.4572,.7831;-4.9247,-1.2463,1.3394;-2.0252,-.3092,-1.6746;-2.3343,1.3104,-.086;2.1779,-.5611,-.5389;2.9211,2.0299,.9935;.3695,-1.3393,1.9585;.0322,-.5293,.4275;-.2997,.2981,1.9579;3.3819,.6816,2.9029;2.4872,-.8011,3.2701;1.7357,.7782,3.5403;4.6871,.2207,1.1242;-.4802,1.5139,-2.896;-.7251,2.8011,-1.6756;6.7032,-.7955,.6836;6.8718,-1.298,-1.0104;6.5322,-2.5014,.2236;4.4138,-3.2437,-1.0739;4.7637,-2.0494,-2.3125;3.1827,-2.0533,-1.5162;-4.3881,-2.2225,-1.3758;-2.8538,-2.933,-.9124;-3.3711,-.1038,2.3673;-4.6048,.9007,1.6322;-4.808,-3.3338,.7491;-3.3272,-2.6961,1.4578;-5.3664,-1.4918,2.308;-5.7497,-1.0034,.6605; 0.3736611 0.1331946 0.1259532 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= 678 RedAO= T EigKep= 1.33D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.13D-07 NBFU= 677 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= 700 699 699 700 700 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10711108093 -1095.10711108 1 1.090401177373e+03 -6.838452261205e+03 2.509557765414e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.43620 0.44224 0.44623 0.44983 0.45792 0.46242 0.46633 0.47109 0.47690 0.48134 0.48450 0.49052 0.49687 0.51138 0.51700 0.52139 0.53072 0.53914 0.54984 0.55372 0.56342 0.56534 0.56802 0.57857 0.58111 0.59141 0.59554 0.60101 0.60741 0.61342 0.61999 0.62313 0.62569 0.63424 0.63840 0.64005 0.64129 0.64773 0.65672 0.65769 0.66335 0.66530 0.67279 0.67814 0.67921 0.68202 0.68415 0.68656 0.69259 0.69950 0.69986 0.70714 0.70800 0.71318 0.71421 0.71569 0.72084 0.72633 0.73027 0.73476 0.73730 0.74038 0.74574 0.74798 0.75548 0.75734 0.76308 0.76800 0.77430 0.77689 0.77897 0.78146 0.78264 0.78875 0.79553 0.79871 0.80916 0.81632 0.81935 0.82641 0.83250 0.84454 0.84930 0.87217 0.87801 0.88192 0.88589 0.88993 0.91648 0.92174 0.92628 0.94492 0.94772 0.95883 0.96422 0.96946 0.98430 0.99269 1.00071 1.00358 1.00883 1.01712 1.03327 1.04187 1.04674 1.05496 1.06632 1.07695 1.08529 1.09495 1.09633 1.10616 1.11674 1.13243 1.14448 1.14630 1.15359 1.16282 1.17187 1.18541 1.19887 1.20477 1.21307 1.22159 1.22812 1.22989 1.23732 1.24949 1.25744 1.27175 1.27949 1.28807 1.29920 1.30567 1.32187 1.32526 1.33287 1.34943 1.35687 1.38148 1.38411 1.38764 1.39927 1.40747 1.41003 1.41683 1.42362 1.42974 1.43932 1.45866 1.46440 1.46961 1.47150 1.47543 1.48335 1.49138 1.50528 1.50767 1.51761 1.52530 1.53492 1.53702 1.54759 1.55909 1.57021 1.57653 1.57872 1.58427 1.59179 1.59350 1.59683 1.60324 1.60404 1.61433 1.61733 1.62708 1.63156 1.63774 1.64047 1.64679 1.65462 1.66173 1.66607 1.67397 1.68027 1.68634 1.69128 1.70362 1.70864 1.71387 1.71766 1.72501 1.72717 1.73043 1.73419 1.74653 1.75415 1.75829 1.76136 1.76397 1.77526 1.77912 1.78858 1.79475 1.79831 1.80828 1.80931 1.82306 1.83219 1.83566 1.84126 1.84851 1.85281 1.86474 1.87151 1.88739 1.89264 1.91223 1.91970 1.92729 1.92928 1.93737 1.94163 1.95025 1.96204 1.97920 1.99445 2.00588 2.00978 2.01726 2.02934 2.03496 2.03774 2.05202 2.05457 2.06657 2.07941 2.08641 2.10076 2.10882 2.11067 2.12202 2.14882 2.16212 2.17267 2.18648 2.19297 2.19801 2.20370 2.21958 2.22704 2.23255 2.24160 2.25105 2.25681 2.26526 2.29153 2.29373 2.31093 2.32194 2.32778 2.33983 2.34970 2.35143 2.36402 2.38727 2.41528 2.43146 2.43720 2.44127 2.45691 2.46102 2.47791 2.49367 2.51101 2.51401 2.51822 2.52252 2.52770 2.53091 2.53291 2.54361 2.55061 2.55997 2.56158 2.56345 2.56727 2.58039 2.58776 2.59421 2.59876 2.60739 2.61067 2.62256 2.63502 2.64584 2.64793 2.66945 2.68472 2.68925 2.70087 2.71275 2.71572 2.72814 2.73092 2.74784 2.75870 2.77011 2.77528 2.78075 2.78410 2.79591 2.80057 2.81510 2.81945 2.82218 2.83707 2.84133 2.84234 2.85523 2.86084 2.87151 2.87956 2.88116 2.89148 2.89605 2.90546 2.91172 2.91650 2.92368 2.93390 2.93779 2.95223 2.96119 2.96813 2.97925 2.98353 2.98558 3.00060 3.02300 3.05239 3.05956 3.07222 3.08134 3.09578 3.10670 3.11806 3.12951 3.16112 3.16929 3.19096 3.20696 3.20835 3.22580 3.25176 3.26196 3.28170 3.29835 3.31181 3.33812 3.34893 3.35921 3.36276 3.41238 3.42896 3.44390 3.46085 3.48801 3.52809 3.56960 3.57379 3.58671 3.66055 3.67552 3.69402 3.71968 3.74800 3.76920 3.78388 3.79064 3.81213 3.83461 3.83604 3.83773 3.84790 3.85740 3.86040 3.86332 3.86544 3.87653 3.90422 3.93215 3.97731 4.03552 4.09670 4.12884 4.14294 4.15234 4.17540 4.24095 4.27532 4.28125 4.30874 4.31518 4.40589 4.48810 4.56158 4.59686 4.93291 5.02471 5.07409 5.08576 5.11498 5.12844 5.22402 5.24353 5.27918 5.40492 5.65356 5.76294 5.81826 5.89384 23.67549 23.70220 23.80221 23.82196 23.84663 23.87058 23.87673 23.88687 23.89804 23.93901 23.94336 23.96342 23.96397 23.97958 23.99829 24.01274 24.02618 24.20066 24.24965 35.55144 49.91590 50.00465 50.02503 50.06341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N 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 H -0.010674 -0.377287 -0.388944 -0.372575 0.152179 0.634376 0.359406 -0.417496 -0.945232 -0.463599 -0.256762 0.008511 0.109860 -0.150756 -0.601961 -0.765895 0.501764 0.611831 -0.673992 -0.496868 -0.248554 -0.508094 -0.023615 -0.039712 0.183323 0.196149 0.163050 0.169151 0.178159 0.152745 0.162738 0.166039 0.138406 0.224986 0.218450 0.151065 0.158861 0.159826 0.164836 0.161880 0.152554 0.204186 0.190301 0.198256 0.196160 0.166815 0.164409 0.168671 0.173074 -0.00000 -2.6048 -6.7802 2.2740 7.6110 -115.5392 -164.6988 -145.3831 4.0409 -1.4540 -9.2656 26.3345 -22.8251 -3.5094 4.0409 -1.4540 -9.2656 -58.3418 -88.6283 16.1540 -10.9817 -46.5960 10.8742 4.8251 28.0249 -17.4842 26.8151 -8424.0831 -2487.5465 -1743.7345 75.4335 -42.0106 -1.3056 -43.3882 -57.3294 -75.7257 -1827.4150 -1748.8597 -643.6308 31.7347 18.4672 -6.9959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Tetramethrin_1RCONF179 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1071111 RMSD=3.008e-09 Dipole=-1.3121773,-2.296412,1.4039616 Quadrupole=17.6061548,-17.693385,0.0872302,-5.8946997,-5.8799022,-3.9839299 PG=C01 [X(C19H25N1O4)] 0 0.6287139098 0.9860859666 -1.4156238353 0 1.5855670536 2.9379655663 -0.7836183112 0 -2.1256036777 -0.7907403744 -2.1766930883 0 -1.4957017342 2.7870176734 0.5934099755 0 -1.6887871828 1.2378951279 -1.1292174408 0 2.1133007084 -0.0658950299 1.1086632106 0 2.6856825159 -0.6133494939 -0.1772067715 0 2.5340631805 0.9037799411 -0.0126384233 0 0.6422913973 -0.3073643972 1.3933301263 0 2.961589082 -0.016618418 2.365405102 0 4.0456808237 -1.1899430267 -0.279313635 0 1.5608392567 1.7178804147 -0.7568286932 0 4.4031339372 -2.2894117756 -0.9624123668 0 -0.5595746598 1.6415910069 -1.9177655327 0 5.8359158699 -2.7592624024 -0.9733114584 0 3.4642485664 -3.1541216161 -1.7623127154 0 -3.09181196 -0.2398824419 -0.0082389909 0 -2.9061591027 0.811795098 0.8053041995 0 -3.9369278523 -1.4253325193 0.3064115699 0 -3.525520002 0.9745549612 2.1497727929 0 -4.2575768237 -1.4440098278 1.8128762778 0 -4.6597678799 -0.0519655379 2.3281068882 0 -2.2841699001 -0.0335661585 -1.2391999637 0 -1.9658169411 1.7583533751 0.1500786795 0 1.9362982101 -1.0509323179 -0.8243386789 0 3.4389079447 1.4606355657 0.1992074685 0 0.5392500832 -1.192269628 2.0289543247 0 0.0667106595 -0.4788660173 0.4857422162 0 0.2028347595 0.5413334055 1.927047239 0 4.0034597223 0.2334802992 2.1617771384 0 2.9356995708 -0.987251184 2.8714504531 0 2.5622093423 0.7327348263 3.0557837533 0 4.8242243374 -0.6574986434 0.2611639319 0 -0.6941246936 1.3010341702 -2.9401163651 0 -0.4486355197 2.7209594088 -1.8772846362 0 6.4871531979 -2.1105509564 -0.3829194124 0 6.2227912321 -2.7958813091 -1.9987873187 0 5.9117242868 -3.7786185037 -0.5762160079 0 3.4790701808 -4.1807617114 -1.377758898 0 3.7974349395 -3.2094127179 -2.8053209604 0 2.4312759044 -2.806441298 -1.7542234105 0 -4.8592732986 -1.3723999752 -0.2852976247 0 -3.4252540057 -2.3411392868 -0.0042248081 0 -2.7482935532 0.8323204671 2.911127486 0 -3.8910046179 1.9983465999 2.2739769435 0 -5.0555588317 -2.1640085892 2.0084394573 0 -3.3716233404 -1.7861631234 2.3595390431 0 -4.9410948791 -0.1062538765 3.3823255702 0 -5.5412747084 0.2926827389 1.7759800698 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6287,.9861,-1.4156;1.5856,2.938,-.7836;-2.1256,-.7907,-2.1767;-1.4957,2.787,.5934;-1.6888,1.2379,-1.1292;2.1133,-.0659,1.1087;2.6857,-.6133,-.1772;2.5341,.9038,-.0126;.6423,-.3074,1.3933;2.9616,-.0166,2.3654;4.0457,-1.1899,-.2793;1.5608,1.7179,-.7568;4.4031,-2.2894,-.9624;-.5596,1.6416,-1.9178;5.8359,-2.7593,-.9733;3.4642,-3.1541,-1.7623;-3.0918,-.2399,-.0082;-2.9062,.8118,.8053;-3.9369,-1.4253,.3064;-3.5255,.9746,2.1498;-4.2576,-1.444,1.8129;-4.6598,-.052,2.3281;-2.2842,-.0336,-1.2392;-1.9658,1.7584,.1501;1.9363,-1.0509,-.8243;3.4389,1.4606,.1992;.5393,-1.1923,2.029;.0667,-.4789,.4857;.2028,.5413,1.927;4.0035,.2335,2.1618;2.9357,-.9873,2.8714;2.5622,.7327,3.0558;4.8242,-.6575,.2612;-.6941,1.301,-2.9401;-.4486,2.721,-1.8773;6.4872,-2.1106,-.3829;6.2228,-2.7959,-1.9988;5.9117,-3.7786,-.5762;3.4791,-4.1808,-1.3778;3.7974,-3.2094,-2.8053;2.4313,-2.8064,-1.7542;-4.8593,-1.3724,-.2853;-3.4253,-2.3411,-.0042;-2.7483,.8323,2.9111;-3.891,1.9983,2.274;-5.0556,-2.164,2.0084;-3.3716,-1.7862,2.3595;-4.9411,-.1063,3.3823;-5.5413,.2927,1.776; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Tetramethrin_1R CONF179 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2143.4256748327 49 49 49 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 -0.0541853320 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.263809 0.000000 3.364908 5.442122 0.000000 3.434052 3.378344 4.568435 0.000000 2.348669 3.705546 2.324516 2.324760 0.000000 3.111702 3.589208 5.411772 4.629200 4.600419 0.000000 2.884959 3.766939 5.213242 5.444293 4.844524 1.510228 0.000000 2.367593 2.373176 5.409901 4.489196 4.380736 1.540983 1.533543 0.000000 3.092478 4.020080 4.543122 3.845268 3.766298 1.517633 2.595315 2.649985 0.000000 4.554547 4.532036 6.863632 5.555878 5.950814 1.517044 2.626231 2.585537 2.531522 0.000000 4.207370 4.831781 6.468707 6.876393 6.284971 2.631360 1.480703 2.596109 3.893551 3.089738 0.000000 1.355873 1.220630 4.679643 3.508367 3.305924 2.639532 2.652521 1.470967 3.093304 3.836526 3.854594 0.000000 5.018021 5.941054 6.807709 7.936434 7.041393 3.804828 2.524950 3.819944 4.860244 4.279954 1.342843 4.917245 0.000000 1.447019 2.751092 2.904432 2.914505 1.435235 4.383953 4.318101 3.707353 4.025700 5.787383 5.648937 2.418626 6.402653 0.000000 6.429481 7.110545 8.289089 9.325688 8.521897 5.044473 3.893931 5.024242 6.211806 5.189497 2.479786 6.194187 1.507893 7.820601 0.000000 5.030086 6.449869 6.083069 8.089974 6.800323 4.427720 3.094228 4.515880 5.101524 5.209093 2.528902 5.326384 1.506343 6.262123 2.530463 0.000000 4.162456 5.707697 2.437047 3.474431 2.325704 5.326438 5.792018 5.740945 3.989045 6.505974 7.205546 5.102978 7.828488 3.687609 9.326466 7.385898 0.000000 4.178304 5.217363 3.474147 2.436348 2.325066 5.104639 5.853636 5.502137 3.766934 6.127859 7.315151 4.818228 8.134376 3.689191 9.609360 7.931157 1.342514 0.000000 5.442925 7.122112 3.138377 4.877074 3.769343 6.252755 6.689706 6.884786 4.837406 7.335766 8.007529 6.421504 8.480164 5.075382 9.946132 7.876912 1.489469 2.513189 0.000000 5.474472 6.211520 4.877944 3.134876 3.767587 5.827756 6.820213 6.434251 4.425627 6.565935 8.240667 5.905245 9.121553 5.078054 10.551376 9.011506 2.513956 1.489193 3.053964 0.000000 6.340695 7.751505 4.570419 5.197754 4.737849 6.556157 7.270439 7.414243 5.047444 7.379640 8.566557 7.103161 9.133720 6.092113 10.553261 8.679461 2.474953 2.816059 1.540325 2.549287 0.000000 6.562096 7.591227 5.221207 4.591330 4.737463 6.881983 7.781220 7.625204 5.389886 7.621530 9.158519 7.165552 9.897973 6.140615 11.330852 9.610127 2.819984 2.477933 2.548703 1.540151 1.537858 0.000000 3.091231 4.900247 1.215463 3.454828 1.408258 4.985103 5.115018 5.059490 3.945802 6.364861 6.505813 4.252569 7.062966 2.498166 8.569475 6.561694 1.486646 2.298152 2.656603 3.747318 3.898571 4.285963 0.000000 3.127205 3.856890 3.455037 1.214784 1.408624 4.570117 5.231495 4.583197 3.551773 5.686609 6.709317 3.641624 7.627947 2.503424 9.085037 7.568042 2.299103 1.486451 3.747743 2.654391 4.274598 3.908764 2.289633 0.000000 2.491754 4.004495 4.289010 5.340271 4.298014 2.176723 1.082513 2.199336 2.673088 3.506493 2.183088 2.794969 2.763725 3.830750 4.260000 2.763663 5.158073 5.438279 5.992792 6.540596 6.743404 7.378613 4.361135 4.905923 0.000000 3.275678 2.565799 6.455803 5.124945 5.301659 2.216899 2.238404 1.083379 3.517502 2.665056 2.760928 2.123045 4.042517 4.527934 4.992793 5.014398 6.751674 6.406889 7.921064 7.248740 8.383124 8.509332 6.087304 5.413141 3.100557 0.000000 4.076562 5.105310 4.995012 4.694310 4.565512 2.143196 3.132007 3.541300 1.094392 2.713500 4.197995 4.156105 5.008153 4.981444 6.286790 5.174764 4.271043 4.169465 4.801837 4.607828 4.808286 5.331001 4.471591 4.302524 3.180094 4.335193 0.000000 2.465183 3.948790 3.462957 3.621978 2.938901 2.178786 2.704922 2.871919 1.088311 3.482402 4.113775 2.932933 4.917295 3.265796 6.372815 4.873808 3.205838 3.256667 4.117897 4.217292 4.625176 5.090791 2.949637 3.041215 2.353493 3.900703 1.764580 0.000000 3.398916 3.873435 4.902727 3.115560 3.661173 2.165262 3.453362 3.054239 1.094652 2.848542 4.757396 3.229803 5.831347 4.071169 7.144062 6.156670 3.900042 3.316218 4.861262 3.760042 4.883635 4.915054 4.067041 3.056437 3.620819 3.781893 1.768881 1.771072 0.000000 4.975251 4.672879 7.578705 6.262676 6.651404 2.184348 2.815049 2.708599 3.490054 1.090646 2.826100 4.085107 4.035503 6.280663 4.705655 5.212013 7.434778 7.065218 8.321286 7.565373 8.436850 8.669525 7.153478 6.481083 3.852241 2.382500 3.748487 4.337571 3.820291 0.000000 5.253118 5.530797 7.151165 6.250751 6.507111 2.152361 3.081659 3.472071 2.811904 1.094934 3.346708 4.729946 4.306680 6.485703 5.131615 5.142611 6.721761 6.452352 7.348765 6.790940 7.285083 7.672099 6.712228 6.242521 3.829062 3.658723 2.548490 3.765788 3.270630 1.770292 0.000000 4.878122 4.534080 7.188559 5.172041 5.986685 2.151885 3.504200 3.073315 2.744384 1.094375 4.125561 4.063160 5.354276 5.942032 6.256581 6.255828 6.504012 5.913879 7.379369 6.159528 7.265846 7.300837 6.520851 5.477046 4.316084 3.075462 2.975296 3.781614 2.622466 1.767967 1.769696 0.000000 4.807837 4.950539 7.366207 7.205314 6.924233 2.901268 2.183456 2.785210 4.346603 2.882355 1.087080 4.162742 2.082690 6.246506 2.639102 3.489573 7.931621 7.887569 8.794851 8.714854 9.246920 9.725484 7.291752 7.207867 3.110181 2.531686 4.666055 4.766160 5.056640 2.253848 3.238651 3.854784 0.000000 2.042834 3.539353 2.647162 3.916182 2.067050 5.112998 4.766721 4.375972 4.811623 6.576398 5.979180 3.166286 6.540998 1.085948 7.936987 6.207069 4.088916 4.377285 5.337489 5.833555 6.544035 6.731353 2.683751 3.372780 4.114290 5.192570 5.694685 3.934898 5.007091 7.016857 7.224000 6.846714 6.673546 0.000000 2.093704 2.319737 3.903063 2.684221 2.072935 4.821406 4.881786 3.959235 4.588877 6.092978 6.168269 2.509896 7.034236 1.085810 8.387227 7.059777 4.387060 4.108602 5.841956 5.360442 6.743314 6.565673 3.371016 2.708995 4.585169 4.584019 5.616759 4.011030 4.432620 6.505592 6.910502 6.111742 6.617401 1.790548 0.000000 6.706486 7.047952 8.896016 9.416229 8.866513 5.053318 4.090857 4.984999 6.369376 4.936339 2.611329 6.250221 2.170470 8.129618 1.092474 3.482774 9.767106 9.908900 10.469296 10.778963 10.987039 11.655097 9.054457 9.311563 4.693391 4.731178 6.483666 6.681246 7.201465 4.258955 4.946266 5.942570 2.300334 8.351582 8.583809 0.000000 6.777688 7.473786 8.587662 9.872354 8.923036 5.830693 4.537922 5.589186 6.988645 6.116038 3.205532 6.606838 2.154469 8.105443 1.096638 2.791740 9.861909 10.208623 10.507723 11.245280 11.233630 12.028349 8.976399 9.613115 4.774746 5.540679 7.148210 7.031271 7.923955 5.604709 6.147791 7.169357 3.411165 8.094105 8.657842 1.774991 0.000000 7.163603 7.991943 8.722820 9.967224 9.123541 5.572356 4.537123 5.800954 6.610268 5.613295 3.204920 7.012441 2.154699 8.547288 1.096594 2.790512 9.690661 10.036711 10.164297 10.912619 10.703871 11.579269 9.035355 9.656149 4.827613 5.845159 6.506888 6.795609 7.584176 5.218718 5.341803 6.690514 3.409582 8.661878 9.186483 1.775086 1.756771 0.000000 5.901041 7.390172 6.598705 8.785432 7.492020 4.997974 3.846715 5.348753 5.543415 5.623091 3.236144 6.233710 2.145603 7.106479 2.781899 1.096399 7.783483 8.394197 8.088625 9.385364 8.804866 9.849928 7.101645 8.200864 3.533023 5.857798 5.401789 5.368507 6.629754 5.682326 5.343177 6.681271 4.112042 7.064461 7.956768 3.784712 3.135534 2.592681 0.000000 5.438222 6.838852 6.428650 8.690561 7.258547 5.295024 3.857787 5.129672 6.000457 6.134247 3.243547 5.785922 2.146994 6.580541 2.777463 1.096329 8.006466 8.610743 8.525620 9.781831 9.451328 10.384885 7.037375 8.162607 3.470902 5.564628 6.168862 5.674970 7.027415 6.047150 6.156811 7.170694 4.119453 6.366821 7.352529 3.782871 2.589181 3.124600 1.755793 0.000000 4.212736 5.886893 5.000668 7.226294 5.807083 3.975905 2.713182 4.099930 4.399198 5.003567 2.719325 4.714016 2.186895 5.362548 3.493368 1.089945 6.335628 6.937653 6.834303 8.063531 7.702024 8.633392 5.494499 6.618016 2.047315 4.799912 4.527444 4.003276 5.452091 5.200764 4.996074 5.973197 3.795516 5.295831 6.233875 4.337612 3.799409 3.800836 1.768716 1.770193 0.000000 6.079317 7.769398 3.374708 5.420931 4.192591 7.229583 7.583812 7.740592 5.849727 8.368408 8.906825 7.140730 9.332287 5.498773 10.806656 8.639278 2.117375 3.126464 1.097107 3.635473 2.183919 2.934831 3.055088 4.285237 6.824493 8.781836 5.876416 5.065395 5.846519 9.333545 8.418729 8.406713 9.725216 5.616385 6.224447 11.370831 11.303738 11.040331 8.866134 9.201290 7.574056 0.000000 5.431126 7.320159 2.968576 5.511654 4.134055 6.090225 6.352852 6.785502 4.757555 7.197938 7.564112 6.473267 7.886980 5.266488 9.321117 7.156609 2.127553 3.296330 1.094078 3.955198 2.190767 3.493438 2.855194 4.354263 5.575255 7.849305 4.601197 3.987724 5.020108 8.155122 7.110854 7.393380 8.423715 5.417006 6.163883 9.922318 9.862548 9.464285 7.276022 7.795337 6.130085 1.753245 0.000000 5.490774 6.071840 5.376615 3.280494 4.196598 5.262202 6.415284 6.037947 3.885699 5.798385 7.773452 5.727717 8.711627 5.363172 10.083501 8.736615 3.128949 2.111832 3.646148 1.097257 2.943768 2.185317 4.265019 3.015493 6.280585 6.784597 3.960447 3.940299 3.124459 6.819553 5.968266 5.313406 8.159957 6.219032 5.637754 10.237417 10.851335 10.412408 9.072243 9.584360 7.863461 4.419747 4.362156 0.000000 5.921628 6.342287 5.541129 3.030476 4.124291 6.455287 7.488796 6.907111 5.161648 7.143282 8.926111 6.243961 9.881894 5.366228 11.304544 9.845776 3.294979 2.129513 3.949051 1.094146 3.492393 2.190367 4.364974 2.876611 7.270153 7.636846 5.465091 4.999788 4.359217 8.090112 7.474935 6.622459 9.330603 6.155733 5.441052 11.473809 11.980401 11.729894 10.287592 10.584523 8.904135 4.341585 4.923237 1.752531 0.000000 7.345629 8.827813 5.290164 6.259996 5.723023 7.523578 8.191972 8.431989 6.024200 8.307429 9.434786 8.154293 9.915067 7.078951 11.307935 9.369419 3.409627 3.863012 2.166536 3.494506 1.092437 2.172456 4.771430 5.327751 7.625591 9.411022 5.678608 5.603210 5.914068 9.372155 8.123408 8.216961 10.145573 7.450962 7.757932 11.787945 11.985754 11.382825 9.400719 10.131173 8.403752 2.434420 2.596168 3.887969 4.330346 0.000000 6.159539 7.534625 4.808413 5.249026 4.914091 5.882891 6.670946 6.909425 4.385421 6.575782 7.895279 6.805825 8.469680 6.160556 9.840406 8.098773 2.841769 3.062954 2.159884 2.772950 1.095821 2.160497 4.147900 4.406995 6.233111 7.848062 3.969500 4.128230 4.287312 7.649178 6.378294 6.483824 8.535161 6.692244 6.841687 10.238251 10.586186 9.938263 8.162935 8.949682 7.185934 3.062591 2.428632 2.747589 3.820941 1.761158 0.000000 7.432112 8.319836 6.268828 5.293374 5.721736 7.411860 8.431794 8.271876 5.930493 7.968348 9.764431 7.920556 10.533638 7.095326 11.922835 10.315357 3.864406 3.409519 3.494219 2.165915 2.172547 1.092460 5.331326 4.772469 8.117079 9.100101 5.748498 5.797168 5.384906 9.033837 7.942357 7.557123 10.266790 7.745353 7.472538 12.198325 12.681594 12.121881 10.495675 11.148025 9.382270 3.880887 4.331421 2.431322 2.600090 2.476897 2.516233 0.000000 6.981110 8.021280 5.335189 4.897636 4.916834 7.691971 8.504038 8.293593 6.224385 8.528879 9.916256 7.673743 10.632839 6.346704 12.096009 10.271291 3.076838 2.855788 2.772208 2.160541 2.159940 1.095756 4.450447 4.192332 8.030010 9.192062 6.264332 5.805988 5.751473 9.552712 8.642765 8.215716 10.518607 6.837631 6.721447 12.454696 12.735044 12.380610 10.551038 10.975632 9.253565 2.736145 3.818860 3.062762 2.425012 2.515013 3.060969 1.760600 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5952,1.254,-1.1787;.998,3.2496,-.1887;-1.5519,-.892,-2.6305;-2.174,2.3411,.5367;-1.7375,1.0255,-1.3297;1.8076,.1746,1.476;2.6956,-.0802,.2813;2.2035,1.346,.5563;.3933,-.3745,1.4425;2.3964,.2154,2.8736;4.1428,-.3722,.3935;1.2251,2.054,-.2834;4.8352,-1.2845,-.3076;-.5988,1.7351,-1.8395;6.3144,-1.471,-.082;4.2511,-2.1964,-1.3546;-2.9722,-.8249,-.6512;-3.1545,.1257,.2792;-3.5917,-2.1791,-.6225;-4.0172,-.0105,1.4853;-4.157,-2.4572,.7831;-4.9247,-1.2463,1.3394;-2.0252,-.3092,-1.6746;-2.3343,1.3104,-.086;2.1779,-.5611,-.5389;2.9211,2.0299,.9935;.3695,-1.3393,1.9585;.0322,-.5293,.4275;-.2997,.2981,1.9579;3.3819,.6816,2.9029;2.4872,-.8011,3.2701;1.7357,.7782,3.5403;4.6871,.2207,1.1242;-.4802,1.5139,-2.896;-.7251,2.8011,-1.6756;6.7032,-.7955,.6836;6.8718,-1.298,-1.0104;6.5322,-2.5014,.2236;4.4138,-3.2437,-1.0739;4.7637,-2.0494,-2.3125;3.1827,-2.0533,-1.5162;-4.3881,-2.2225,-1.3758;-2.8538,-2.933,-.9124;-3.3711,-.1038,2.3673;-4.6048,.9007,1.6322;-4.808,-3.3338,.7491;-3.3272,-2.6961,1.4578;-5.3664,-1.4918,2.308;-5.7497,-1.0034,.6605; 0.3736611 0.1331946 0.1259532 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= 678 RedAO= T EigKep= 1.33D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.13D-07 NBFU= 677 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= 700 699 699 700 700 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10711108093 -1095.10711108 1 1.090401177373e+03 -6.838452261205e+03 2.509557765414e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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 2.9820 415.77 0.0004 0.000 89 90 0.70650 -1094.99752354 2 Singlet-A 3.7473 330.86 0.0184 0.000 84 90 0.13354 88 90 0.68467 3 Singlet-A 3.7963 326.59 0.0000 0.000 86 90 0.67675 87 90 0.16004 4 Singlet-A 4.2982 288.45 0.0001 0.000 83 90 0.17570 84 90 -0.24341 86 90 -0.14483 87 90 0.60711 88 90 0.10512 5 Singlet-A 4.4446 278.96 0.0068 0.000 77 90 -0.11407 83 90 -0.40768 84 90 0.44685 87 90 0.30976 6 Singlet-A 4.8186 257.30 0.0029 0.000 83 90 0.11199 85 90 0.67863 89 91 0.12057 7 Singlet-A 4.8468 255.81 0.0934 0.000 85 90 -0.11847 89 91 0.68023 8 Singlet-A 5.3147 233.28 0.2131 0.000 83 90 0.51452 84 90 0.41397 88 90 -0.10668 9 Singlet-A 5.3912 229.97 0.0016 0.000 77 90 0.10896 79 90 -0.46970 80 90 0.15234 81 90 0.47413 10 Singlet-A 5.4727 226.55 0.0242 0.000 79 90 -0.11075 80 90 0.47226 81 90 -0.17330 82 90 0.45175 PT40269.900S 2024-10-10T15:05:03.000 -19.17811 -19.14197 -19.14153 -19.12328 -14.37211 -10.31739 -10.31155 -10.31132 -10.27330 -10.20590 -10.20510 -10.19927 -10.18820 -10.18429 -10.17766 -10.17763 -10.17575 -10.16567 -10.16545 -10.16082 -10.15642 -10.15553 -10.15495 -10.15488 -1.12125 -1.09279 -1.07749 -1.03468 -0.97587 -0.88533 -0.86666 -0.80651 -0.79643 -0.76194 -0.74631 -0.72937 -0.69828 -0.68852 -0.68604 -0.67443 -0.65732 -0.63363 -0.61647 -0.59358 -0.56433 -0.55831 -0.55201 -0.53071 -0.51921 -0.50184 -0.49529 -0.49252 -0.48475 -0.47374 -0.46631 -0.46119 -0.45481 -0.44569 -0.43849 -0.43702 -0.43479 -0.42945 -0.42267 -0.41842 -0.41504 -0.40417 -0.40341 -0.39822 -0.38813 -0.38606 -0.37839 -0.37785 -0.37472 -0.36875 -0.36271 -0.35000 -0.34142 -0.33796 -0.33387 -0.33036 -0.32754 -0.32161 -0.31398 -0.30774 -0.29953 -0.28993 -0.28060 -0.27087 -0.22669 -0.10078 -0.02064 0.00158 0.01063 0.01257 0.01559 0.01813 0.02105 0.02594 0.03040 0.03548 0.04075 0.04404 0.04591 0.04639 0.05123 0.05348 0.05713 0.05911 0.06183 0.06508 0.06932 0.07170 0.07509 0.07684 0.08098 0.08585 0.08773 0.09020 0.09545 0.09781 0.09831 0.10010 0.10590 0.10682 0.11197 0.11783 0.12086 0.12213 0.12499 0.12850 0.13174 0.13315 0.13387 0.13836 0.14269 0.14424 0.14709 0.15024 0.15434 0.15873 0.16077 0.16327 0.16654 0.16801 0.17089 0.17330 0.17434 0.17774 0.18109 0.18323 0.18485 0.18689 0.19073 0.19111 0.19485 0.19695 0.19903 0.20291 0.20664 0.20885 0.21188 0.21385 0.21621 0.21798 0.22172 0.22261 0.22707 0.22879 0.23093 0.23261 0.23504 0.23740 0.23794 0.24059 0.24153 0.24348 0.24573 0.24780 0.24851 0.25342 0.25520 0.25914 0.26317 0.26454 0.26615 0.27001 0.27137 0.27491 0.27660 0.27902 0.28081 0.28552 0.28713 0.28792 0.29145 0.29618 0.29848 0.30117 0.30347 0.30788 0.31010 0.31494 0.31992 0.32366 0.32516 0.32642 0.33402 0.33507 0.33880 0.33956 0.34235 0.34879 0.35008 0.35787 0.35857 0.35976 0.36380 0.37378 0.37888 0.38317 0.38936 0.39011 0.39404 0.39534 0.40291 0.40378 0.40947 0.41500 0.41773 0.42484 0.43261 0.43620 0.44224 0.44623 0.44983 0.45792 0.46242 0.46633 0.47109 0.47690 0.48134 0.48450 0.49052 0.49687 0.51138 0.51700 0.52139 0.53072 0.53914 0.54984 0.55372 0.56342 0.56534 0.56802 0.57857 0.58111 0.59141 0.59554 0.60101 0.60741 0.61342 0.61999 0.62313 0.62569 0.63424 0.63840 0.64005 0.64129 0.64773 0.65672 0.65769 0.66335 0.66530 0.67279 0.67814 0.67921 0.68202 0.68415 0.68656 0.69259 0.69950 0.69986 0.70714 0.70800 0.71318 0.71421 0.71569 0.72084 0.72633 0.73027 0.73476 0.73730 0.74038 0.74574 0.74798 0.75548 0.75734 0.76308 0.76800 0.77430 0.77689 0.77897 0.78146 0.78264 0.78875 0.79553 0.79871 0.80916 0.81632 0.81935 0.82641 0.83250 0.84454 0.84930 0.87217 0.87801 0.88192 0.88589 0.88993 0.91648 0.92174 0.92628 0.94492 0.94772 0.95883 0.96422 0.96946 0.98430 0.99269 1.00071 1.00358 1.00883 1.01712 1.03327 1.04187 1.04674 1.05496 1.06632 1.07695 1.08529 1.09495 1.09633 1.10616 1.11674 1.13243 1.14448 1.14630 1.15359 1.16282 1.17187 1.18541 1.19887 1.20477 1.21307 1.22159 1.22812 1.22989 1.23732 1.24949 1.25744 1.27175 1.27949 1.28807 1.29920 1.30567 1.32187 1.32526 1.33287 1.34943 1.35687 1.38148 1.38411 1.38764 1.39927 1.40747 1.41003 1.41683 1.42362 1.42974 1.43932 1.45866 1.46440 1.46961 1.47150 1.47543 1.48335 1.49138 1.50528 1.50767 1.51761 1.52530 1.53492 1.53702 1.54759 1.55909 1.57021 1.57653 1.57872 1.58427 1.59179 1.59350 1.59683 1.60324 1.60404 1.61433 1.61733 1.62708 1.63156 1.63774 1.64047 1.64679 1.65462 1.66173 1.66607 1.67397 1.68027 1.68634 1.69128 1.70362 1.70864 1.71387 1.71766 1.72501 1.72717 1.73043 1.73419 1.74653 1.75415 1.75829 1.76136 1.76397 1.77526 1.77912 1.78858 1.79475 1.79831 1.80828 1.80931 1.82306 1.83219 1.83566 1.84126 1.84851 1.85281 1.86474 1.87151 1.88739 1.89264 1.91223 1.91970 1.92729 1.92928 1.93737 1.94163 1.95025 1.96204 1.97920 1.99445 2.00588 2.00978 2.01726 2.02934 2.03496 2.03774 2.05202 2.05457 2.06657 2.07941 2.08641 2.10076 2.10882 2.11067 2.12202 2.14882 2.16212 2.17267 2.18648 2.19297 2.19801 2.20370 2.21958 2.22704 2.23255 2.24160 2.25105 2.25681 2.26526 2.29153 2.29373 2.31093 2.32194 2.32778 2.33983 2.34970 2.35143 2.36402 2.38727 2.41528 2.43146 2.43720 2.44127 2.45691 2.46102 2.47791 2.49367 2.51101 2.51401 2.51822 2.52252 2.52770 2.53091 2.53291 2.54361 2.55061 2.55997 2.56158 2.56345 2.56727 2.58039 2.58776 2.59421 2.59876 2.60739 2.61067 2.62256 2.63502 2.64584 2.64793 2.66945 2.68472 2.68925 2.70087 2.71275 2.71572 2.72814 2.73092 2.74784 2.75870 2.77011 2.77528 2.78075 2.78410 2.79591 2.80057 2.81510 2.81945 2.82218 2.83707 2.84133 2.84234 2.85523 2.86084 2.87151 2.87956 2.88116 2.89148 2.89605 2.90546 2.91172 2.91650 2.92368 2.93390 2.93779 2.95223 2.96119 2.96813 2.97925 2.98353 2.98558 3.00060 3.02300 3.05239 3.05956 3.07222 3.08134 3.09578 3.10670 3.11806 3.12951 3.16112 3.16929 3.19096 3.20696 3.20835 3.22580 3.25176 3.26196 3.28170 3.29835 3.31181 3.33812 3.34893 3.35921 3.36276 3.41238 3.42896 3.44390 3.46085 3.48801 3.52809 3.56960 3.57379 3.58671 3.66055 3.67552 3.69402 3.71968 3.74800 3.76920 3.78388 3.79064 3.81213 3.83461 3.83604 3.83773 3.84790 3.85740 3.86040 3.86332 3.86544 3.87653 3.90422 3.93215 3.97731 4.03552 4.09670 4.12884 4.14294 4.15234 4.17540 4.24095 4.27532 4.28125 4.30874 4.31518 4.40589 4.48810 4.56158 4.59686 4.93291 5.02471 5.07409 5.08576 5.11498 5.12844 5.22402 5.24353 5.27918 5.40492 5.65356 5.76294 5.81826 5.89384 23.67549 23.70220 23.80221 23.82196 23.84663 23.87058 23.87673 23.88687 23.89804 23.93901 23.94336 23.96342 23.96397 23.97958 23.99829 24.01274 24.02618 24.20066 24.24965 35.55144 49.91590 50.00465 50.02503 50.06341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N 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 H -0.010674 -0.377287 -0.388944 -0.372575 0.152179 0.634376 0.359406 -0.417496 -0.945232 -0.463599 -0.256762 0.008511 0.109860 -0.150756 -0.601961 -0.765895 0.501764 0.611831 -0.673992 -0.496868 -0.248554 -0.508094 -0.023615 -0.039712 0.183323 0.196149 0.163050 0.169151 0.178159 0.152745 0.162738 0.166039 0.138406 0.224986 0.218450 0.151065 0.158861 0.159826 0.164836 0.161880 0.152554 0.204186 0.190301 0.198256 0.196160 0.166815 0.164409 0.168671 0.173074 -0.00000 -2.6048 -6.7802 2.2740 7.6110 -115.5392 -164.6988 -145.3831 4.0409 -1.4540 -9.2656 26.3345 -22.8251 -3.5094 4.0409 -1.4540 -9.2656 -58.3418 -88.6283 16.1540 -10.9817 -46.5960 10.8742 4.8251 28.0249 -17.4842 26.8151 -8424.0831 -2487.5465 -1743.7345 75.4335 -42.0106 -1.3056 -43.3882 -57.3294 -75.7257 -1827.4150 -1748.8597 -643.6308 31.7347 18.4672 -6.9959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Tetramethrin_1R CONF179 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1071111 RMSD=3.321e-09 PG=C01 [X(C19H25N1O4)] 0 0.6287139098 0.9860859666 -1.4156238353 0 1.5855670536 2.9379655663 -0.7836183112 0 -2.1256036777 -0.7907403744 -2.1766930883 0 -1.4957017342 2.7870176734 0.5934099755 0 -1.6887871828 1.2378951279 -1.1292174408 0 2.1133007084 -0.0658950299 1.1086632106 0 2.6856825159 -0.6133494939 -0.1772067715 0 2.5340631805 0.9037799411 -0.0126384233 0 0.6422913973 -0.3073643972 1.3933301263 0 2.961589082 -0.016618418 2.365405102 0 4.0456808237 -1.1899430267 -0.279313635 0 1.5608392567 1.7178804147 -0.7568286932 0 4.4031339372 -2.2894117756 -0.9624123668 0 -0.5595746598 1.6415910069 -1.9177655327 0 5.8359158699 -2.7592624024 -0.9733114584 0 3.4642485664 -3.1541216161 -1.7623127154 0 -3.09181196 -0.2398824419 -0.0082389909 0 -2.9061591027 0.811795098 0.8053041995 0 -3.9369278523 -1.4253325193 0.3064115699 0 -3.525520002 0.9745549612 2.1497727929 0 -4.2575768237 -1.4440098278 1.8128762778 0 -4.6597678799 -0.0519655379 2.3281068882 0 -2.2841699001 -0.0335661585 -1.2391999637 0 -1.9658169411 1.7583533751 0.1500786795 0 1.9362982101 -1.0509323179 -0.8243386789 0 3.4389079447 1.4606355657 0.1992074685 0 0.5392500832 -1.192269628 2.0289543247 0 0.0667106595 -0.4788660173 0.4857422162 0 0.2028347595 0.5413334055 1.927047239 0 4.0034597223 0.2334802992 2.1617771384 0 2.9356995708 -0.987251184 2.8714504531 0 2.5622093423 0.7327348263 3.0557837533 0 4.8242243374 -0.6574986434 0.2611639319 0 -0.6941246936 1.3010341702 -2.9401163651 0 -0.4486355197 2.7209594088 -1.8772846362 0 6.4871531979 -2.1105509564 -0.3829194124 0 6.2227912321 -2.7958813091 -1.9987873187 0 5.9117242868 -3.7786185037 -0.5762160079 0 3.4790701808 -4.1807617114 -1.377758898 0 3.7974349395 -3.2094127179 -2.8053209604 0 2.4312759044 -2.806441298 -1.7542234105 0 -4.8592732986 -1.3723999752 -0.2852976247 0 -3.4252540057 -2.3411392868 -0.0042248081 0 -2.7482935532 0.8323204671 2.911127486 0 -3.8910046179 1.9983465999 2.2739769435 0 -5.0555588317 -2.1640085892 2.0084394573 0 -3.3716233404 -1.7861631234 2.3595390431 0 -4.9410948791 -0.1062538765 3.3823255702 0 -5.5412747084 0.2926827389 1.7759800698 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6287,.9861,-1.4156;1.5856,2.938,-.7836;-2.1256,-.7907,-2.1767;-1.4957,2.787,.5934;-1.6888,1.2379,-1.1292;2.1133,-.0659,1.1087;2.6857,-.6133,-.1772;2.5341,.9038,-.0126;.6423,-.3074,1.3933;2.9616,-.0166,2.3654;4.0457,-1.1899,-.2793;1.5608,1.7179,-.7568;4.4031,-2.2894,-.9624;-.5596,1.6416,-1.9178;5.8359,-2.7593,-.9733;3.4642,-3.1541,-1.7623;-3.0918,-.2399,-.0082;-2.9062,.8118,.8053;-3.9369,-1.4253,.3064;-3.5255,.9746,2.1498;-4.2576,-1.444,1.8129;-4.6598,-.052,2.3281;-2.2842,-.0336,-1.2392;-1.9658,1.7584,.1501;1.9363,-1.0509,-.8243;3.4389,1.4606,.1992;.5393,-1.1923,2.029;.0667,-.4789,.4857;.2028,.5413,1.927;4.0035,.2335,2.1618;2.9357,-.9873,2.8714;2.5622,.7327,3.0558;4.8242,-.6575,.2612;-.6941,1.301,-2.9401;-.4486,2.721,-1.8773;6.4872,-2.1106,-.3829;6.2228,-2.7959,-1.9988;5.9117,-3.7786,-.5762;3.4791,-4.1808,-1.3778;3.7974,-3.2094,-2.8053;2.4313,-2.8064,-1.7542;-4.8593,-1.3724,-.2853;-3.4253,-2.3411,-.0042;-2.7483,.8323,2.9111;-3.891,1.9983,2.274;-5.0556,-2.164,2.0084;-3.3716,-1.7862,2.3595;-4.9411,-.1063,3.3823;-5.5413,.2927,1.776; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tetramethrin_1R CONF179 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1305 A 1161 A 1161 1667 1305 89 89 2143.4256748327 49 49 49 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 -0.0541853320 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.263809 0.000000 3.364908 5.442122 0.000000 3.434052 3.378344 4.568435 0.000000 2.348669 3.705546 2.324516 2.324760 0.000000 3.111702 3.589208 5.411772 4.629200 4.600419 0.000000 2.884959 3.766939 5.213242 5.444293 4.844524 1.510228 0.000000 2.367593 2.373176 5.409901 4.489196 4.380736 1.540983 1.533543 0.000000 3.092478 4.020080 4.543122 3.845268 3.766298 1.517633 2.595315 2.649985 0.000000 4.554547 4.532036 6.863632 5.555878 5.950814 1.517044 2.626231 2.585537 2.531522 0.000000 4.207370 4.831781 6.468707 6.876393 6.284971 2.631360 1.480703 2.596109 3.893551 3.089738 0.000000 1.355873 1.220630 4.679643 3.508367 3.305924 2.639532 2.652521 1.470967 3.093304 3.836526 3.854594 0.000000 5.018021 5.941054 6.807709 7.936434 7.041393 3.804828 2.524950 3.819944 4.860244 4.279954 1.342843 4.917245 0.000000 1.447019 2.751092 2.904432 2.914505 1.435235 4.383953 4.318101 3.707353 4.025700 5.787383 5.648937 2.418626 6.402653 0.000000 6.429481 7.110545 8.289089 9.325688 8.521897 5.044473 3.893931 5.024242 6.211806 5.189497 2.479786 6.194187 1.507893 7.820601 0.000000 5.030086 6.449869 6.083069 8.089974 6.800323 4.427720 3.094228 4.515880 5.101524 5.209093 2.528902 5.326384 1.506343 6.262123 2.530463 0.000000 4.162456 5.707697 2.437047 3.474431 2.325704 5.326438 5.792018 5.740945 3.989045 6.505974 7.205546 5.102978 7.828488 3.687609 9.326466 7.385898 0.000000 4.178304 5.217363 3.474147 2.436348 2.325066 5.104639 5.853636 5.502137 3.766934 6.127859 7.315151 4.818228 8.134376 3.689191 9.609360 7.931157 1.342514 0.000000 5.442925 7.122112 3.138377 4.877074 3.769343 6.252755 6.689706 6.884786 4.837406 7.335766 8.007529 6.421504 8.480164 5.075382 9.946132 7.876912 1.489469 2.513189 0.000000 5.474472 6.211520 4.877944 3.134876 3.767587 5.827756 6.820213 6.434251 4.425627 6.565935 8.240667 5.905245 9.121553 5.078054 10.551376 9.011506 2.513956 1.489193 3.053964 0.000000 6.340695 7.751505 4.570419 5.197754 4.737849 6.556157 7.270439 7.414243 5.047444 7.379640 8.566557 7.103161 9.133720 6.092113 10.553261 8.679461 2.474953 2.816059 1.540325 2.549287 0.000000 6.562096 7.591227 5.221207 4.591330 4.737463 6.881983 7.781220 7.625204 5.389886 7.621530 9.158519 7.165552 9.897973 6.140615 11.330852 9.610127 2.819984 2.477933 2.548703 1.540151 1.537858 0.000000 3.091231 4.900247 1.215463 3.454828 1.408258 4.985103 5.115018 5.059490 3.945802 6.364861 6.505813 4.252569 7.062966 2.498166 8.569475 6.561694 1.486646 2.298152 2.656603 3.747318 3.898571 4.285963 0.000000 3.127205 3.856890 3.455037 1.214784 1.408624 4.570117 5.231495 4.583197 3.551773 5.686609 6.709317 3.641624 7.627947 2.503424 9.085037 7.568042 2.299103 1.486451 3.747743 2.654391 4.274598 3.908764 2.289633 0.000000 2.491754 4.004495 4.289010 5.340271 4.298014 2.176723 1.082513 2.199336 2.673088 3.506493 2.183088 2.794969 2.763725 3.830750 4.260000 2.763663 5.158073 5.438279 5.992792 6.540596 6.743404 7.378613 4.361135 4.905923 0.000000 3.275678 2.565799 6.455803 5.124945 5.301659 2.216899 2.238404 1.083379 3.517502 2.665056 2.760928 2.123045 4.042517 4.527934 4.992793 5.014398 6.751674 6.406889 7.921064 7.248740 8.383124 8.509332 6.087304 5.413141 3.100557 0.000000 4.076562 5.105310 4.995012 4.694310 4.565512 2.143196 3.132007 3.541300 1.094392 2.713500 4.197995 4.156105 5.008153 4.981444 6.286790 5.174764 4.271043 4.169465 4.801837 4.607828 4.808286 5.331001 4.471591 4.302524 3.180094 4.335193 0.000000 2.465183 3.948790 3.462957 3.621978 2.938901 2.178786 2.704922 2.871919 1.088311 3.482402 4.113775 2.932933 4.917295 3.265796 6.372815 4.873808 3.205838 3.256667 4.117897 4.217292 4.625176 5.090791 2.949637 3.041215 2.353493 3.900703 1.764580 0.000000 3.398916 3.873435 4.902727 3.115560 3.661173 2.165262 3.453362 3.054239 1.094652 2.848542 4.757396 3.229803 5.831347 4.071169 7.144062 6.156670 3.900042 3.316218 4.861262 3.760042 4.883635 4.915054 4.067041 3.056437 3.620819 3.781893 1.768881 1.771072 0.000000 4.975251 4.672879 7.578705 6.262676 6.651404 2.184348 2.815049 2.708599 3.490054 1.090646 2.826100 4.085107 4.035503 6.280663 4.705655 5.212013 7.434778 7.065218 8.321286 7.565373 8.436850 8.669525 7.153478 6.481083 3.852241 2.382500 3.748487 4.337571 3.820291 0.000000 5.253118 5.530797 7.151165 6.250751 6.507111 2.152361 3.081659 3.472071 2.811904 1.094934 3.346708 4.729946 4.306680 6.485703 5.131615 5.142611 6.721761 6.452352 7.348765 6.790940 7.285083 7.672099 6.712228 6.242521 3.829062 3.658723 2.548490 3.765788 3.270630 1.770292 0.000000 4.878122 4.534080 7.188559 5.172041 5.986685 2.151885 3.504200 3.073315 2.744384 1.094375 4.125561 4.063160 5.354276 5.942032 6.256581 6.255828 6.504012 5.913879 7.379369 6.159528 7.265846 7.300837 6.520851 5.477046 4.316084 3.075462 2.975296 3.781614 2.622466 1.767967 1.769696 0.000000 4.807837 4.950539 7.366207 7.205314 6.924233 2.901268 2.183456 2.785210 4.346603 2.882355 1.087080 4.162742 2.082690 6.246506 2.639102 3.489573 7.931621 7.887569 8.794851 8.714854 9.246920 9.725484 7.291752 7.207867 3.110181 2.531686 4.666055 4.766160 5.056640 2.253848 3.238651 3.854784 0.000000 2.042834 3.539353 2.647162 3.916182 2.067050 5.112998 4.766721 4.375972 4.811623 6.576398 5.979180 3.166286 6.540998 1.085948 7.936987 6.207069 4.088916 4.377285 5.337489 5.833555 6.544035 6.731353 2.683751 3.372780 4.114290 5.192570 5.694685 3.934898 5.007091 7.016857 7.224000 6.846714 6.673546 0.000000 2.093704 2.319737 3.903063 2.684221 2.072935 4.821406 4.881786 3.959235 4.588877 6.092978 6.168269 2.509896 7.034236 1.085810 8.387227 7.059777 4.387060 4.108602 5.841956 5.360442 6.743314 6.565673 3.371016 2.708995 4.585169 4.584019 5.616759 4.011030 4.432620 6.505592 6.910502 6.111742 6.617401 1.790548 0.000000 6.706486 7.047952 8.896016 9.416229 8.866513 5.053318 4.090857 4.984999 6.369376 4.936339 2.611329 6.250221 2.170470 8.129618 1.092474 3.482774 9.767106 9.908900 10.469296 10.778963 10.987039 11.655097 9.054457 9.311563 4.693391 4.731178 6.483666 6.681246 7.201465 4.258955 4.946266 5.942570 2.300334 8.351582 8.583809 0.000000 6.777688 7.473786 8.587662 9.872354 8.923036 5.830693 4.537922 5.589186 6.988645 6.116038 3.205532 6.606838 2.154469 8.105443 1.096638 2.791740 9.861909 10.208623 10.507723 11.245280 11.233630 12.028349 8.976399 9.613115 4.774746 5.540679 7.148210 7.031271 7.923955 5.604709 6.147791 7.169357 3.411165 8.094105 8.657842 1.774991 0.000000 7.163603 7.991943 8.722820 9.967224 9.123541 5.572356 4.537123 5.800954 6.610268 5.613295 3.204920 7.012441 2.154699 8.547288 1.096594 2.790512 9.690661 10.036711 10.164297 10.912619 10.703871 11.579269 9.035355 9.656149 4.827613 5.845159 6.506888 6.795609 7.584176 5.218718 5.341803 6.690514 3.409582 8.661878 9.186483 1.775086 1.756771 0.000000 5.901041 7.390172 6.598705 8.785432 7.492020 4.997974 3.846715 5.348753 5.543415 5.623091 3.236144 6.233710 2.145603 7.106479 2.781899 1.096399 7.783483 8.394197 8.088625 9.385364 8.804866 9.849928 7.101645 8.200864 3.533023 5.857798 5.401789 5.368507 6.629754 5.682326 5.343177 6.681271 4.112042 7.064461 7.956768 3.784712 3.135534 2.592681 0.000000 5.438222 6.838852 6.428650 8.690561 7.258547 5.295024 3.857787 5.129672 6.000457 6.134247 3.243547 5.785922 2.146994 6.580541 2.777463 1.096329 8.006466 8.610743 8.525620 9.781831 9.451328 10.384885 7.037375 8.162607 3.470902 5.564628 6.168862 5.674970 7.027415 6.047150 6.156811 7.170694 4.119453 6.366821 7.352529 3.782871 2.589181 3.124600 1.755793 0.000000 4.212736 5.886893 5.000668 7.226294 5.807083 3.975905 2.713182 4.099930 4.399198 5.003567 2.719325 4.714016 2.186895 5.362548 3.493368 1.089945 6.335628 6.937653 6.834303 8.063531 7.702024 8.633392 5.494499 6.618016 2.047315 4.799912 4.527444 4.003276 5.452091 5.200764 4.996074 5.973197 3.795516 5.295831 6.233875 4.337612 3.799409 3.800836 1.768716 1.770193 0.000000 6.079317 7.769398 3.374708 5.420931 4.192591 7.229583 7.583812 7.740592 5.849727 8.368408 8.906825 7.140730 9.332287 5.498773 10.806656 8.639278 2.117375 3.126464 1.097107 3.635473 2.183919 2.934831 3.055088 4.285237 6.824493 8.781836 5.876416 5.065395 5.846519 9.333545 8.418729 8.406713 9.725216 5.616385 6.224447 11.370831 11.303738 11.040331 8.866134 9.201290 7.574056 0.000000 5.431126 7.320159 2.968576 5.511654 4.134055 6.090225 6.352852 6.785502 4.757555 7.197938 7.564112 6.473267 7.886980 5.266488 9.321117 7.156609 2.127553 3.296330 1.094078 3.955198 2.190767 3.493438 2.855194 4.354263 5.575255 7.849305 4.601197 3.987724 5.020108 8.155122 7.110854 7.393380 8.423715 5.417006 6.163883 9.922318 9.862548 9.464285 7.276022 7.795337 6.130085 1.753245 0.000000 5.490774 6.071840 5.376615 3.280494 4.196598 5.262202 6.415284 6.037947 3.885699 5.798385 7.773452 5.727717 8.711627 5.363172 10.083501 8.736615 3.128949 2.111832 3.646148 1.097257 2.943768 2.185317 4.265019 3.015493 6.280585 6.784597 3.960447 3.940299 3.124459 6.819553 5.968266 5.313406 8.159957 6.219032 5.637754 10.237417 10.851335 10.412408 9.072243 9.584360 7.863461 4.419747 4.362156 0.000000 5.921628 6.342287 5.541129 3.030476 4.124291 6.455287 7.488796 6.907111 5.161648 7.143282 8.926111 6.243961 9.881894 5.366228 11.304544 9.845776 3.294979 2.129513 3.949051 1.094146 3.492393 2.190367 4.364974 2.876611 7.270153 7.636846 5.465091 4.999788 4.359217 8.090112 7.474935 6.622459 9.330603 6.155733 5.441052 11.473809 11.980401 11.729894 10.287592 10.584523 8.904135 4.341585 4.923237 1.752531 0.000000 7.345629 8.827813 5.290164 6.259996 5.723023 7.523578 8.191972 8.431989 6.024200 8.307429 9.434786 8.154293 9.915067 7.078951 11.307935 9.369419 3.409627 3.863012 2.166536 3.494506 1.092437 2.172456 4.771430 5.327751 7.625591 9.411022 5.678608 5.603210 5.914068 9.372155 8.123408 8.216961 10.145573 7.450962 7.757932 11.787945 11.985754 11.382825 9.400719 10.131173 8.403752 2.434420 2.596168 3.887969 4.330346 0.000000 6.159539 7.534625 4.808413 5.249026 4.914091 5.882891 6.670946 6.909425 4.385421 6.575782 7.895279 6.805825 8.469680 6.160556 9.840406 8.098773 2.841769 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8.215716 10.518607 6.837631 6.721447 12.454696 12.735044 12.380610 10.551038 10.975632 9.253565 2.736145 3.818860 3.062762 2.425012 2.515013 3.060969 1.760600 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5952,1.254,-1.1787;.998,3.2496,-.1887;-1.5519,-.892,-2.6305;-2.174,2.3411,.5367;-1.7375,1.0255,-1.3297;1.8076,.1746,1.476;2.6956,-.0802,.2813;2.2035,1.346,.5563;.3933,-.3745,1.4425;2.3964,.2154,2.8736;4.1428,-.3722,.3935;1.2251,2.054,-.2834;4.8352,-1.2845,-.3076;-.5988,1.7351,-1.8395;6.3144,-1.471,-.082;4.2511,-2.1964,-1.3546;-2.9722,-.8249,-.6512;-3.1545,.1257,.2792;-3.5917,-2.1791,-.6225;-4.0172,-.0105,1.4853;-4.157,-2.4572,.7831;-4.9247,-1.2463,1.3394;-2.0252,-.3092,-1.6746;-2.3343,1.3104,-.086;2.1779,-.5611,-.5389;2.9211,2.0299,.9935;.3695,-1.3393,1.9585;.0322,-.5293,.4275;-.2997,.2981,1.9579;3.3819,.6816,2.9029;2.4872,-.8011,3.2701;1.7357,.7782,3.5403;4.6871,.2207,1.1242;-.4802,1.5139,-2.896;-.7251,2.8011,-1.6756;6.7032,-.7955,.6836;6.8718,-1.298,-1.0104;6.5322,-2.5014,.2236;4.4138,-3.2437,-1.0739;4.7637,-2.0494,-2.3125;3.1827,-2.0533,-1.5162;-4.3881,-2.2225,-1.3758;-2.8538,-2.933,-.9124;-3.3711,-.1038,2.3673;-4.6048,.9007,1.6322;-4.808,-3.3338,.7491;-3.3272,-2.6961,1.4578;-5.3664,-1.4918,2.308;-5.7497,-1.0034,.6605; 0.3736611 0.1331946 0.1259532 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= 1161 RedAO= T EigKep= 1.42D-06 NBF= 1161 NBsUse= 1159 1.00D-06 EigRej= 7.34D-07 NBFU= 1159 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= 1290 1287 1290 1290 1290 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11336123116 -1095.17862563256 -0.065264401405 -1095.17866225288 -0.000036620321 -1095.17887457832 -0.000212325437 -1095.17892061662 -0.000046038305 -1095.17892374874 -0.000003132114 -1095.17892393309 -0.000000184349 -1095.17892395970 -0.000000026614 -1095.17892396102 -0.000000001315 -1095.17892396100 0.000000000014 -1095.17892396100 0.000000000004 -1095.17892396 11 1.090110562581e+03 -6.838540043743e+03 2.509864349865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412148966 LenY= 1410444636 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.78884 5.79872 5.80443 5.81753 5.82024 5.82200 5.82279 5.83035 5.84513 5.85695 5.88463 5.88883 5.89076 5.90895 5.91889 5.93040 5.98662 6.01606 6.04277 6.09575 6.12459 6.15329 6.20663 6.32310 6.32825 6.33637 6.45811 6.58846 6.72748 6.77977 6.83796 6.92357 6.95462 7.06102 7.14109 7.15898 7.18067 7.19581 7.20066 7.21461 7.23494 7.24255 7.26319 7.27716 7.29194 7.30052 7.31652 7.32759 7.34251 7.35314 7.37154 7.37852 7.38613 7.39449 7.40383 7.40767 7.41625 7.43366 7.43777 7.44489 7.46340 7.47011 7.47757 7.51581 7.53386 7.55533 7.55895 7.57771 7.58441 7.58812 7.61840 7.64030 7.66753 7.67255 7.69200 7.70786 7.71637 7.72399 7.74739 7.75396 7.76491 7.77406 7.79907 7.82329 7.83303 7.84446 7.85902 7.89640 7.92692 7.94212 7.96400 7.96925 7.99523 8.00509 8.03998 8.05036 8.05477 8.06483 8.08265 8.08615 8.11091 8.11266 8.11655 8.12615 8.14008 8.15589 8.16420 8.18258 8.22440 8.24467 8.29280 8.32501 8.34813 8.36334 8.41075 8.44665 8.45523 8.51835 8.53418 8.60955 8.61587 8.62877 8.66155 8.69946 8.74697 8.76199 8.82593 9.04357 9.11612 10.56105 10.65173 10.89079 11.33858 11.53297 14.38733 14.40148 14.40725 14.43224 14.44286 14.45457 14.47853 14.49645 14.61159 14.66916 14.67730 14.68310 14.79407 14.82723 14.83773 14.94816 15.06711 15.07968 15.11648 15.21171 24.23891 24.25987 24.34959 24.41277 24.45062 24.46705 24.47495 24.48246 24.53283 24.55911 24.59052 24.64094 24.65635 24.76237 25.12420 25.13186 25.19230 25.72625 25.73881 36.12032 50.24767 50.43992 50.45923 50.48351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N 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 H -0.481858 -0.832819 -0.866703 -0.857069 -0.688722 0.373759 0.158869 -0.426558 -0.851208 -0.544488 -0.302238 0.846559 0.228778 0.444397 -0.533695 -0.558447 0.012598 0.128569 -0.026420 0.023748 -0.369623 -0.384236 0.599456 0.754840 0.160154 0.151299 0.149221 0.205601 0.173072 0.164090 0.155442 0.150568 0.153174 0.189800 0.205196 0.141809 0.166927 0.169848 0.167926 0.163594 0.173871 0.180833 0.155787 0.179336 0.161194 0.139104 0.174596 0.141151 0.178918 -0.00000 -2.6081 -6.7929 2.2351 7.6119 -115.4873 -164.4277 -145.1788 4.0325 -1.5188 -9.2284 26.2106 -22.7298 -3.4809 4.0325 -1.5188 -9.2284 -61.6366 -87.5395 15.2519 -11.0346 -45.7485 9.6836 4.6073 27.9205 -17.0914 26.5507 -8427.0023 -2481.6007 -1742.6328 76.5146 -42.4700 -2.1492 -42.8361 -57.0168 -75.1411 -1826.2420 -1747.9939 -643.2022 29.7003 18.5767 -7.1515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-10-10T00:00:00.000 0 Single Point Tetramethrin_1R CONF179 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.178924 RMSD=4.208e-09 Dipole=-1.3173585,-2.3024415,1.3899133 Quadrupole=17.5057563,-17.620517,0.1147607,-5.8650075,-5.90054,-3.9569609 PG=C01 [X(C19H25N1O4)] 0 0.6287139098 0.9860859666 -1.4156238353 0 1.5855670536 2.9379655663 -0.7836183112 0 -2.1256036777 -0.7907403744 -2.1766930883 0 -1.4957017342 2.7870176734 0.5934099755 0 -1.6887871828 1.2378951279 -1.1292174408 0 2.1133007084 -0.0658950299 1.1086632106 0 2.6856825159 -0.6133494939 -0.1772067715 0 2.5340631805 0.9037799411 -0.0126384233 0 0.6422913973 -0.3073643972 1.3933301263 0 2.961589082 -0.016618418 2.365405102 0 4.0456808237 -1.1899430267 -0.279313635 0 1.5608392567 1.7178804147 -0.7568286932 0 4.4031339372 -2.2894117756 -0.9624123668 0 -0.5595746598 1.6415910069 -1.9177655327 0 5.8359158699 -2.7592624024 -0.9733114584 0 3.4642485664 -3.1541216161 -1.7623127154 0 -3.09181196 -0.2398824419 -0.0082389909 0 -2.9061591027 0.811795098 0.8053041995 0 -3.9369278523 -1.4253325193 0.3064115699 0 -3.525520002 0.9745549612 2.1497727929 0 -4.2575768237 -1.4440098278 1.8128762778 0 -4.6597678799 -0.0519655379 2.3281068882 0 -2.2841699001 -0.0335661585 -1.2391999637 0 -1.9658169411 1.7583533751 0.1500786795 0 1.9362982101 -1.0509323179 -0.8243386789 0 3.4389079447 1.4606355657 0.1992074685 0 0.5392500832 -1.192269628 2.0289543247 0 0.0667106595 -0.4788660173 0.4857422162 0 0.2028347595 0.5413334055 1.927047239 0 4.0034597223 0.2334802992 2.1617771384 0 2.9356995708 -0.987251184 2.8714504531 0 2.5622093423 0.7327348263 3.0557837533 0 4.8242243374 -0.6574986434 0.2611639319 0 -0.6941246936 1.3010341702 -2.9401163651 0 -0.4486355197 2.7209594088 -1.8772846362 0 6.4871531979 -2.1105509564 -0.3829194124 0 6.2227912321 -2.7958813091 -1.9987873187 0 5.9117242868 -3.7786185037 -0.5762160079 0 3.4790701808 -4.1807617114 -1.377758898 0 3.7974349395 -3.2094127179 -2.8053209604 0 2.4312759044 -2.806441298 -1.7542234105 0 -4.8592732986 -1.3723999752 -0.2852976247 0 -3.4252540057 -2.3411392868 -0.0042248081 0 -2.7482935532 0.8323204671 2.911127486 0 -3.8910046179 1.9983465999 2.2739769435 0 -5.0555588317 -2.1640085892 2.0084394573 0 -3.3716233404 -1.7861631234 2.3595390431 0 -4.9410948791 -0.1062538765 3.3823255702 0 -5.5412747084 0.2926827389 1.7759800698