Gaussian 16 GINC-BELVIS8 ALCAMI Optimization cinmethylin CONF105 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 596 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C18H26O2)] C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 248.19139999999987 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1325,-.0533,-1.1131;-.3008,-.7508,.4401;2.5549,.9677,-.2237;1.9932,-1.1123,-.1793;1.0155,-.5185,.8549;1.4253,.9712,.8261;3.7976,.3334,.4342;3.3859,-1.1488,.4828;2.8106,2.2681,-.9709;1.5609,-2.3935,-.844;1.6107,2.7298,-1.7924;3.2718,3.3642,-.0147;-1.2727,-.366,1.3763;-2.6312,-.6916,.8282;-3.16,.0228,-.2547;-3.3642,-1.7275,1.3914;-4.4171,-.3309,-.731;-2.4003,1.1462,-.8995;-4.6179,-2.0697,.907;-5.1447,-1.3661,-.1615;1.1744,-.9668,1.8476;.5857,1.5836,.49;1.7452,1.3523,1.7966;4.0171,.7528,1.4164;4.681,.4832,-.19;4.0632,-1.7707,-.1042;3.3631,-1.5626,1.4921;3.631,2.0653,-1.6694;.6066,-2.2821,-1.3539;2.3087,-2.713,-1.5705;1.4549,-3.1864,-.103;1.2648,1.9529,-2.4718;.7698,3.0214,-1.1598;1.8772,3.6029,-2.3899;2.4955,3.6146,.7113;3.508,4.2774,-.5622;4.1666,3.0787,.5396;-1.2022,.7084,1.6041;-1.1206,-.8928,2.3305;-2.9433,-2.2802,2.2229;-4.8357,.2167,-1.5669;-1.4596,.7999,-1.3277;-2.9844,1.608,-1.6943;-2.1553,1.9314,-.1799;-5.1733,-2.8806,1.3591;-6.1208,-1.6185,-.5549; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478365/Gau-1117049.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478365/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization cinmethylin CONF105 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4184 1.4188 1.3995 1.4033 1.5422 1.5426 1.5214 1.5421 1.5424 1.5068 1.5453 1.1007 1.0922 1.0906 1.5391 1.0903 1.092 1.0909 1.0911 1.5257 1.5259 1.0965 1.0877 1.0904 1.0904 1.0885 1.0919 1.091 1.092 1.0906 1.0907 1.5006 1.1006 1.1005 1.401 1.3883 1.3901 1.5016 1.3868 1.0836 1.3875 1.0835 1.09 1.0891 1.0929 1.3836 1.0819 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.8462 114.0928 102.1423 102.2047 110.9374 107.4996 117.0941 115.1861 102.4896 102.2094 111.868 107.0793 116.1931 115.3608 109.4891 113.8204 109.6007 100.9864 110.8839 111.7867 101.8154 110.785 113.058 110.0289 113.4565 107.6599 101.18 112.8463 110.5735 113.3201 111.5048 107.4212 101.8455 110.0659 112.7793 111.4655 113.5783 107.1252 113.0126 110.9193 106.287 110.9645 107.5395 107.815 111.801 110.2585 110.2614 108.6301 107.9253 107.8461 111.7234 111.9952 110.1771 107.9057 107.8739 106.9565 111.4942 110.6327 112.2375 107.1978 107.7847 107.256 108.8973 111.1871 110.5743 110.2079 109.7546 106.1962 120.8858 119.4547 119.6533 118.45 121.4982 120.0517 121.3162 119.1286 119.5547 121.5625 119.0253 119.4122 111.5651 111.0521 111.6062 108.108 107.0698 107.2237 119.2347 120.2053 120.5595 119.7828 119.8526 120.3646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 46 -55.2474 55.9283 179.2225 55.8081 -55.0285 -179.0187 174.046 -73.7922 52.2144 -178.8163 59.5648 -58.147 32.8121 -84.1672 154.8869 -74.3198 168.7009 47.755 154.1882 37.2089 -83.7371 -34.0903 -155.4995 84.1592 72.9979 -48.4113 -168.7526 -154.4705 84.1203 -36.2211 54.9437 -179.7105 -62.7799 -61.7175 63.6284 -179.4411 170.415 -64.2392 52.6914 86.8242 -33.5151 -152.1181 -166.0387 73.622 -44.9809 -35.4598 -155.7991 85.598 32.2203 -86.1181 154.3175 -75.1146 166.547 46.9826 153.8411 35.5027 -84.0617 -59.512 61.4443 -179.5784 57.6897 178.6461 -62.3767 -175.7706 -54.8143 64.163 -116.8284 0.697 121.3715 0.3787 117.904 -121.4214 118.326 -124.1486 -3.4741 1.0593 118.3926 -120.4865 122.1356 -120.5311 0.5898 -116.5139 0.8194 121.9403 -54.083 67.1064 -173.977 -179.4044 -58.2151 60.7016 62.9044 -175.9063 -56.9896 -64.0191 176.7833 57.022 62.4686 -56.729 -176.4903 179.992 60.7943 -58.967 -69.7745 109.3127 52.4383 -128.4745 169.0536 -11.8592 179.3075 -0.6222 0.2221 -179.7077 -179.3702 0.3528 -0.2716 179.4515 -0.1178 179.8826 179.813 -0.1865 61.691 -177.6298 -58.0455 -118.2376 2.4416 122.0258 0.207 179.9602 -179.5149 0.2383 0.0556 -179.9627 -179.9448 0.0368 -0.0966 179.9218 -179.8489 0.1695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 616 A 596 A 928 616 1654.5897997453 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 596 RedAO= T EigKep= 1.29D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 9.52D-07 NBFU= 594 Berny optimization. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00320 0.00421 0.00427 0.00494 0.00678 0.00708 0.00776 0.01476 0.01568 0.01694 0.01753 0.02182 0.02230 0.02241 0.02252 0.02275 0.02278 0.02287 0.02332 0.02626 0.03563 0.03663 0.03712 0.03810 0.04150 0.04586 0.04854 0.05028 0.05058 0.05182 0.05448 0.05501 0.05538 0.05627 0.05654 0.05692 0.05829 0.05859 0.05905 0.06445 0.06540 0.06586 0.06711 0.07060 0.07137 0.07300 0.07576 0.08047 0.08765 0.08824 0.09836 0.11339 0.11520 0.12483 0.12802 0.14095 0.14204 0.15347 0.15839 0.15951 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16019 0.16030 0.16062 0.16157 0.17429 0.17783 0.18421 0.21996 0.22259 0.22594 0.23927 0.24553 0.25058 0.25283 0.25630 0.26009 0.26389 0.28051 0.28382 0.29800 0.30202 0.31229 0.31480 0.31929 0.32198 0.33078 0.33606 0.33669 0.33945 0.34093 0.34467 0.34544 0.34582 0.34589 0.34643 0.34681 0.34706 0.34724 0.34733 0.34756 0.34760 0.34773 0.34806 0.34876 0.34970 0.35023 0.35126 0.35538 0.35573 0.35614 0.35723 0.35764 0.36403 0.37506 0.43095 0.44204 0.45125 0.46371 0.47624 0.48245 0.48639 0.52594 -7.15053684e-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 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 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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.72934 2.72623 2.68215 2.69168 2.93148 2.92978 2.88739 2.92977 2.93126 2.85253 2.93799 2.07648 2.05850 2.06191 2.93251 2.06254 2.06392 2.06222 2.06469 2.89997 2.90150 2.07341 2.05836 2.06430 2.06635 2.06125 2.06749 2.06690 2.06880 2.06590 2.06568 2.84664 2.07871 2.07763 2.66335 2.63692 2.64004 2.85235 2.63447 2.05119 2.63570 2.05098 2.06268 2.06256 2.07069 2.62872 2.04862 2.04930 1.71889 1.99829 1.77891 1.77459 1.92358 1.88424 2.04812 2.01965 1.77913 1.77917 1.93966 1.88074 2.02784 2.02561 1.89824 1.97413 1.90646 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1.88233 1.96655 1.94071 1.84289 1.94120 1.87747 1.88963 1.92850 1.91540 1.92118 1.91089 1.89136 1.89605 1.93636 1.94760 1.92211 1.88698 1.89536 1.87343 1.93660 1.92716 1.95473 1.87686 1.88479 1.88089 1.89997 1.92354 1.91789 1.92337 1.92803 1.87109 2.10369 2.08971 2.08974 2.06690 2.11531 2.10097 2.11549 2.07939 2.08829 2.12111 2.07733 2.08474 1.93740 1.93942 1.93913 1.90024 1.86744 1.87761 2.08201 2.09763 2.10353 2.09110 2.09239 2.09970 -0.96075 0.98413 3.13522 0.98157 -0.96107 -3.13004 3.05735 -1.27506 0.93273 3.05403 0.94268 -1.11556 0.56121 -1.46481 2.69531 -1.29953 2.95764 0.83457 2.66348 0.63746 -1.48560 -0.60950 -2.72993 1.44961 1.25426 -0.86617 -2.96981 -2.69369 1.46906 -0.63458 0.95446 -3.13578 -1.09011 -1.07009 1.12285 -3.11466 2.95509 -1.13516 0.91052 1.47930 -0.60465 -2.70208 -2.93916 1.26008 -0.83736 -0.63206 -2.71601 1.46974 0.55789 -1.50465 2.68787 -1.30680 2.91385 0.82318 2.66809 0.60555 -1.48512 -1.07376 1.03515 3.12107 0.94950 3.05841 -1.13885 -3.09561 -0.98670 1.09922 -2.00445 0.03799 2.15401 0.02452 2.06696 -2.10020 2.10429 -2.13647 -0.02044 0.03050 2.06733 -2.08633 2.14146 -2.10489 0.02463 -2.00906 0.02777 2.15730 -0.90986 1.19557 -3.00884 -3.10255 -0.99711 1.08166 1.11410 -3.06365 -0.98487 -1.11544 3.08843 0.99223 1.09154 -0.98778 -3.08397 -3.13245 1.07143 -1.02477 -1.15985 1.97181 0.95160 -2.19992 3.01597 -0.13556 3.13289 -0.00720 0.00123 -3.13885 -3.13777 -0.00034 -0.00604 3.13139 0.00280 -3.13959 -3.14029 0.00051 1.03287 -3.13288 -1.04294 -2.10718 0.01025 2.10019 0.00674 -3.14108 -3.13067 0.00470 -0.00211 3.14071 3.14028 -0.00008 -0.00264 3.13771 -3.13799 0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000871 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.519598e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4443 1.4427 1.4193 1.4244 1.5513 1.5504 1.5279 1.5504 1.5512 1.5095 1.5547 1.0988 1.0893 1.0911 1.5518 1.0915 1.0922 1.0913 1.0926 1.5346 1.5354 1.0972 1.0892 1.0924 1.0935 1.0908 1.0941 1.0938 1.0948 1.0932 1.0931 1.5064 1.1 1.0994 1.4094 1.3954 1.397 1.5094 1.3941 1.0854 1.3948 1.0853 1.0915 1.0915 1.0958 1.3911 1.0841 1.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.4849 114.4937 101.924 101.6766 110.2129 107.959 117.3487 115.7174 101.9365 101.9391 111.1341 107.7585 116.1866 116.0591 108.7611 113.1094 109.2323 101.3488 111.3616 112.7833 102.1574 110.5009 112.7811 109.2002 113.5634 108.505 101.4627 112.5804 109.8602 113.3554 111.403 108.0995 102.1473 109.3897 112.4275 111.444 113.5223 107.8458 112.6764 111.1953 105.5895 111.2222 107.5703 108.2667 110.4957 109.7455 110.0765 109.4847 108.3659 108.6346 110.9468 111.5912 110.13 108.1149 108.5939 107.3384 110.9605 110.4186 111.9988 107.5353 107.9899 107.766 108.8608 110.2108 109.8883 110.2002 110.4685 107.2045 120.5329 119.732 119.7326 118.4253 121.1971 120.3776 121.2089 119.141 119.6496 121.5306 119.0224 119.447 111.0069 111.1221 111.1041 108.8751 106.9939 107.5785 119.2907 120.1846 120.5237 119.8108 119.8846 120.3045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 -55.0471 56.3874 179.6359 56.2402 -55.0651 -179.3374 175.1705 -73.0582 53.4395 174.9816 54.0111 -63.917 32.1561 -83.9294 154.4328 -74.456 169.4585 47.8207 152.6062 36.5207 -85.1171 -34.9238 -156.4178 83.0548 71.8607 -49.6334 -170.1607 -154.3393 84.1667 -36.3606 54.6856 -179.6665 -62.459 -61.3105 64.3373 -178.4552 169.3129 -65.0393 52.1682 84.7603 -34.6429 -154.8155 -168.3981 72.1987 -47.9738 -36.2125 -155.6157 84.2118 31.9634 -86.2141 154.0021 -74.8763 166.9461 47.1623 152.8692 34.6916 -85.0922 -61.516 59.3156 178.8303 54.4093 175.2409 -65.2444 -177.3596 -56.528 62.9866 -114.847 2.1781 123.4119 1.4039 118.429 -120.3372 120.5643 -122.4106 -1.1767 1.7494 118.4543 -119.5366 122.7015 -120.5936 1.4155 -115.1095 1.5954 123.6045 -52.1259 68.5074 -172.3874 -177.7592 -57.1258 61.9794 63.8386 -175.5281 -56.4229 -63.9073 176.957 56.8544 62.5456 -56.5901 -176.6927 -179.4722 61.3921 -58.7105 -66.4418 112.9879 54.5352 -126.035 172.8127 -7.7575 179.4983 -0.4144 0.0686 -179.8441 -179.7802 -0.0194 -0.3459 179.415 0.1629 -179.8831 -179.9236 0.0304 59.1996 -179.4787 -59.7338 -120.7114 0.6103 120.3552 0.3878 -179.9689 -179.3719 0.2715 -0.1216 179.9492 179.9246 -0.0046 -0.1529 179.776 -179.795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0504015115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1325,-.0533,-1.1131;-.3008,-.7508,.4401;2.5549,.9677,-.2237;1.9932,-1.1123,-.1793;1.0155,-.5185,.8549;1.4253,.9712,.8261;3.7976,.3334,.4342;3.3859,-1.1488,.4828;2.8106,2.2681,-.9709;1.5609,-2.3935,-.844;1.6107,2.7298,-1.7924;3.2718,3.3642,-.0147;-1.2727,-.366,1.3763;-2.6312,-.6916,.8282;-3.16,.0228,-.2547;-3.3642,-1.7275,1.3913;-4.4171,-.3309,-.731;-2.4003,1.1462,-.8995;-4.6179,-2.0697,.907;-5.1447,-1.3661,-.1615;1.1744,-.9668,1.8476;.5857,1.5836,.49;1.7452,1.3523,1.7966;4.0171,.7528,1.4164;4.681,.4832,-.1901;4.0632,-1.7707,-.1042;3.3631,-1.5626,1.4921;3.631,2.0653,-1.6694;.6066,-2.2821,-1.3539;2.3087,-2.713,-1.5705;1.4549,-3.1864,-.103;1.2648,1.9529,-2.4718;.7698,3.0214,-1.1598;1.8772,3.6029,-2.3899;2.4955,3.6146,.7112;3.508,4.2774,-.5622;4.1666,3.0787,.5396;-1.2022,.7084,1.6041;-1.1206,-.8927,2.3305;-2.9433,-2.2802,2.2229;-4.8357,.2167,-1.5669;-1.4596,.7999,-1.3277;-2.9844,1.608,-1.6943;-2.1553,1.9314,-.1799;-5.1733,-2.8806,1.3591;-6.1208,-1.6185,-.5549; 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AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0062,-.3536,1.1322;.5895,-.8796,-.1915;-2.6434,.1887,-.0451;-1.5777,-1.6157,.58;-.7287,-1.1622,-.6354;-1.5032,.1055,-1.0937;-3.68,-.9152,-.3775;-2.9093,-2.1968,.0366;-3.2204,1.571,.2564;-.8646,-2.4493,1.6168;-2.1737,2.5375,.8266;-3.9112,2.1657,-.9792;1.506,-.554,-1.2321;2.8225,-.1593,-.6156;2.9281,1.0151,.1565;3.9438,-.9691,-.8006;4.1678,1.3336,.7164;1.7359,1.9131,.3808;5.176,-.6356,-.2404;5.2855,.5219,.5233;-.6907,-1.9408,-1.4099;-.8489,.9729,-1.0155;-1.8748,.0433,-2.1177;-3.9766,-.909,-1.4278;-4.5774,-.7763,.2294;-3.4245,-2.7314,.8364;-2.7529,-2.897,-.7875;-3.9803,1.4107,1.0314;.0305,-1.9375,1.968;-1.5314,-2.6379,2.4612;-.566,-3.4091,1.1863;-1.6582,2.0949,1.68;-1.4228,2.8057,.0774;-2.6548,3.4642,1.1522;-3.1915,2.3353,-1.7866;-4.3656,3.1296,-.7352;-4.6998,1.5124,-1.3616;1.1101,.2707,-1.8429;1.6374,-1.4184,-1.8987;3.8493,-1.8763,-1.389;4.2597,2.2347,1.3143;.9248,1.3715,.8708;2.0036,2.7769,.992;1.3413,2.2897,-.5695;6.0365,-1.2766,-.3952;6.2353,.7951,.9698; 0.6556082 0.1929636 0.1676544 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 596 RedAO= T EigKep= 1.07D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 4.93D-07 NBFU= 595 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 1 -3.54214442e-01 -1.02226208e-01 -7.53814335e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 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 1 -0.002600894 -0.000380173 -0.017059133 -0.001946155 -0.003631067 -0.008817599 0.004658438 0.011495482 0.004566861 -0.001462699 -0.013205478 0.003978229 0.006692016 -0.000266745 0.006368504 -0.004167589 0.006368246 0.003808750 0.006809653 0.001829548 0.002293583 0.005181606 -0.005301347 0.002391288 0.001235704 0.000510897 -0.001752488 -0.000796133 -0.002824863 -0.002289543 -0.003138702 0.001310003 -0.002997302 0.002187822 0.003695153 0.002500744 -0.007732820 0.003231173 0.008876248 0.002027922 0.000844992 0.001716677 0.001313968 0.002464675 -0.001563095 0.001575893 -0.003199985 0.004264031 -0.002488039 0.002159293 -0.004095029 0.001821542 0.003041568 -0.002182718 -0.002554207 -0.004091555 0.002471357 -0.005007022 -0.000851224 -0.002332162 -0.001193020 -0.000660336 -0.000623461 0.000255054 -0.001936975 -0.000537736 0.000591697 0.000013058 0.000230507 -0.000410600 0.000561686 0.000664154 -0.000298049 0.000352561 -0.001134571 -0.000424661 -0.000221519 -0.001229900 -0.000665945 -0.000257970 0.000926309 0.000261550 -0.001406554 -0.000406690 -0.001540225 0.001962831 0.000503002 0.001738482 0.000671715 -0.000996914 -0.000325872 -0.000891870 0.002053218 -0.000174460 -0.002285426 -0.000298347 -0.000988652 0.000150885 0.001386866 0.000801854 0.001781687 -0.000891503 -0.001666167 -0.000072053 0.001057453 0.000171605 0.001510279 -0.001361073 0.001249244 -0.000844192 0.000887030 0.000866108 0.000707118 -0.001066612 0.001043082 -0.000964861 -0.000165926 0.000594515 -0.000634051 0.001060013 -0.000530127 0.000651331 -0.001092646 0.001850381 -0.001206548 0.000471647 -0.001207168 0.000652772 -0.001247406 0.000730611 0.000805799 0.001522670 -0.000852759 -0.001213889 0.000684405 -0.001486781 -0.000424072 -0.000541688 0.017059133 0.003275779 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -852.298000508941 -852.298000989621 -0.000000480681 -852.298000992435 -0.000000002814 -852.298000994758 -0.000000002322 -852.298000994946 -0.000000000189 -852.298000994889 0.000000000057 -852.298000994861 0.000000000028 -852.298000995 7 8.484279080320e+02 -5.288992645179e+03 1.934815802560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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) PT59169.800S Fri Sep 6 22:36:07 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 H 0.049016 0.069188 -0.063569 0.153686 -0.201854 -0.439113 -0.299369 -0.590042 0.389998 -0.440176 -0.597650 -0.549941 -0.840339 0.424108 0.754268 -0.109514 -0.342587 -0.626420 -0.376473 -0.064438 0.120691 0.145801 0.163420 0.148763 0.153418 0.151059 0.142818 0.140149 0.174491 0.145777 0.144114 0.168540 0.128260 0.138195 0.142264 0.142721 0.138672 0.140267 0.127835 0.109554 0.113199 0.189065 0.140141 0.148994 0.121573 0.121438 -0.00000 -19.12604 -19.11613 -10.22475 -10.22455 -10.22424 -10.22351 -10.18278 -10.17896 -10.17663 -10.17380 -10.17307 -10.17136 -10.17018 -10.17010 -10.16930 -10.16917 -10.16256 -10.16069 -10.15398 -10.15304 -1.05527 -1.03320 -0.86221 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3.16554 3.17699 3.18601 3.20346 3.23078 3.24027 3.26262 3.27299 3.29171 3.30705 3.32121 3.34911 3.37267 3.38266 3.40344 3.42986 3.46077 3.54269 3.56521 3.59461 3.64132 3.66288 3.70283 3.73225 3.78144 3.80544 3.80800 3.81260 3.83451 3.84653 3.84991 3.85097 3.85834 3.89348 3.96847 4.04136 4.05025 4.05334 4.08237 4.10168 4.13473 4.16922 4.17940 4.19035 4.23483 4.29560 4.30679 4.32218 4.32951 4.39488 4.43777 4.48473 4.86119 5.20900 5.25979 5.45618 5.53244 5.67425 5.77084 23.59173 23.77958 23.82399 23.84591 23.88300 23.91546 23.93600 23.94861 23.96997 23.97778 23.98126 23.99497 24.00797 24.01499 24.03716 24.08847 24.10276 24.19525 49.99870 50.02945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 H 0.014260 0.054761 -0.168667 -0.013162 -0.330521 -0.546095 -0.273452 -0.607564 0.566671 -0.032112 -0.609257 -0.560680 -0.788600 0.424691 0.847713 -0.150934 -0.363079 -0.727809 -0.362638 -0.094967 0.124520 0.135478 0.163128 0.148072 0.152723 0.147222 0.141841 0.138929 0.176287 0.147422 0.145704 0.171277 0.129306 0.139138 0.144244 0.143750 0.139838 0.143078 0.132037 0.112293 0.115004 0.194227 0.140684 0.149426 0.122908 0.122908 -0.00000 -3.97377920e-01 -1.07234241e-01 -7.90637689e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0100 -0.2726 -2.0096 2.2656 -119.6213 -119.4580 -125.5552 0.3266 3.1395 3.6724 1.9236 2.0868 -4.0104 0.3266 3.1395 3.6724 1.5375 -10.4184 0.2503 -4.3999 -8.0204 12.8038 -6.9443 -4.9544 4.0996 13.0904 -6631.7960 -1870.3468 -723.8292 -55.3818 67.0035 -1.8520 19.8103 -0.6878 2.8775 -1433.2426 -1311.0785 -421.8694 69.7636 -12.1994 10.6457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -852.298001 5.405E-9 5.467E-6 1.424253,-0.2804778,-1.1437752,0.8715456,3.0243269,-2.8317854 C01 [X(C18H26O2)] 0.3916841 0.2804499 0.7499652 -0.000000271 -0.000004621 0.000007318 -0.000000290 -0.000005357 -0.000010826 -0.000012966 0.000000369 -0.000000488 0.000008392 0.000004218 -0.000005857 0.000007890 0.000001344 0.000007872 -0.000006656 0.000014487 0.000008009 0.000016204 -0.000007051 0.000001840 0.000004954 0.000002526 0.000010298 0.000009213 -0.000005541 0.000000216 -0.000001251 -0.000008608 -0.000006456 -0.000012407 0.000001370 -0.000009495 0.000003676 0.000007686 0.000005386 -0.000011919 0.000013871 0.000017255 -0.000008618 -0.000011549 -0.000000410 -0.000002722 -0.000003686 0.000000789 0.000002161 0.000007302 -0.000007717 0.000004346 0.000000355 0.000004941 0.000007035 0.000011503 -0.000007247 0.000000001 0.000005789 -0.000004089 0.000005348 0.000000699 0.000002185 -0.000002785 0.000000904 -0.000004055 0.000001298 -0.000007141 -0.000005186 0.000005799 -0.000006113 -0.000005273 -0.000006332 -0.000002959 -0.000000333 -0.000005207 -0.000003464 0.000002113 -0.000002926 0.000004570 -0.000002918 -0.000004073 0.000003959 -0.000003419 -0.000000832 -0.000000642 0.000000983 0.000002166 0.000001121 0.000002455 -0.000002540 0.000001611 0.000005398 -0.000001239 0.000003122 -0.000000617 0.000004675 0.000001319 0.000004021 0.000004582 -0.000002442 0.000000845 0.000003444 -0.000003653 0.000005213 0.000001210 -0.000002447 -0.000003405 0.000000282 -0.000005647 0.000001682 -0.000003075 -0.000002274 -0.000001854 0.000001782 -0.000004333 -0.000003697 -0.000001646 0.000000405 -0.000004361 -0.000000428 0.000003163 -0.000000846 -0.000000054 0.000000739 0.000000306 -0.000004287 -0.000001524 0.000001902 0.000001101 -0.000004775 0.000002764 -0.000003276 -0.000000943 -0.000002340 -0.000000454 0.000001834 -0.000003640 0.000000695 0.000000504 0.000000740 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0969,-.0915,-1.1035;-.2619,-.8617,.5117;2.5175,.9699,-.219;2.0442,-1.1636,-.1396;1.0698,-.5924,.9224;1.4265,.9203,.8827;3.824,.3838,.3754;3.4738,-1.1256,.4611;2.6706,2.276,-.997;1.633,-2.4617,-.7912;1.4007,2.6564,-1.7701;3.1257,3.4192,-.0786;-1.259,-.4829,1.4557;-2.6178,-.7086,.8458;-3.0444,.0593,-.2564;-3.4562,-1.6938,1.3688;-4.3087,-.1941,-.794;-2.1631,1.131,-.8506;-4.7178,-1.9318,.8255;-5.1433,-1.1774,-.263;1.2428,-1.0446,1.9088;.5485,1.4875,.5759;1.7745,1.3117,1.8399;4.0797,.8242,1.3408;4.6558,.5617,-.3096;4.1428,-1.7261,-.1575;3.5096,-1.5245,1.4776;3.463,2.0897,-1.7328;.6361,-2.3736,-1.2211;2.3465,-2.7229,-1.576;1.6188,-3.2656,-.0501;1.0592,1.8273,-2.3911;.586,2.9336,-1.0946;1.5966,3.5177,-2.4152;2.3682,3.636,.6815;3.283,4.3334,-.657;4.0616,3.1841,.4348;-1.1379,.5747,1.7327;-1.1474,-1.0748,2.3755;-3.1141,-2.286,2.2117;-4.6462,.3902,-1.6441;-1.2169,.7117,-1.1974;-2.6573,1.6272,-1.6877;-1.92,1.8988,-.1076;-5.3558,-2.7012,1.2453;-6.1201,-1.3511,-.7009; Gaussian 16 GINC-BELVIS8 ALCAMI Optimization cinmethylin CONF105 gas EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0969,-.0915,-1.1035;-.2619,-.8617,.5117;2.5175,.9699,-.219;2.0442,-1.1636,-.1396;1.0697,-.5924,.9224;1.4265,.9203,.8827;3.824,.3838,.3754;3.4738,-1.1256,.4611;2.6706,2.276,-.997;1.633,-2.4617,-.7912;1.4007,2.6564,-1.7701;3.1257,3.4192,-.0786;-1.259,-.4829,1.4557;-2.6178,-.7086,.8458;-3.0444,.0593,-.2564;-3.4562,-1.6938,1.3688;-4.3087,-.1941,-.794;-2.1631,1.131,-.8506;-4.7178,-1.9318,.8255;-5.1433,-1.1774,-.263;1.2428,-1.0446,1.9088;.5485,1.4875,.5759;1.7745,1.3117,1.8399;4.0797,.8242,1.3408;4.6558,.5617,-.3096;4.1428,-1.7261,-.1575;3.5096,-1.5245,1.4776;3.463,2.0897,-1.7328;.6361,-2.3736,-1.2211;2.3465,-2.7229,-1.576;1.6188,-3.2656,-.0501;1.0592,1.8273,-2.3911;.586,2.9336,-1.0946;1.5966,3.5177,-2.4152;2.3682,3.636,.6815;3.283,4.3334,-.657;4.0616,3.1841,.4348;-1.1379,.5747,1.7327;-1.1474,-1.0748,2.3755;-3.1141,-2.286,2.2117;-4.6462,.3902,-1.6441;-1.2169,.7117,-1.1974;-2.6573,1.6272,-1.6877;-1.92,1.8988,-.1076;-5.3558,-2.7012,1.2453;-6.1201,-1.3511,-.7009; Optimization cinmethylin CONF105 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4443 1.4427 1.4193 1.4244 1.5513 1.5504 1.5279 1.5504 1.5512 1.5095 1.5547 1.0988 1.0893 1.0911 1.5518 1.0915 1.0922 1.0913 1.0926 1.5346 1.5354 1.0972 1.0892 1.0924 1.0935 1.0908 1.0941 1.0938 1.0948 1.0932 1.0931 1.5064 1.1 1.0994 1.4094 1.3954 1.397 1.5094 1.3941 1.0854 1.3948 1.0853 1.0915 1.0915 1.0958 1.3911 1.0841 1.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.4849 114.4937 101.924 101.6766 110.2129 107.959 117.3487 115.7174 101.9365 101.9391 111.1341 107.7585 116.1866 116.0591 108.7611 113.1094 109.2323 101.3488 111.3616 112.7833 102.1574 110.5009 112.7811 109.2002 113.5634 108.505 101.4627 112.5804 109.8602 113.3554 111.403 108.0995 102.1473 109.3897 112.4275 111.444 113.5223 107.8458 112.6764 111.1953 105.5895 111.2222 107.5703 108.2667 110.4957 109.7455 110.0765 109.4847 108.3659 108.6346 110.9468 111.5912 110.13 108.1149 108.5939 107.3384 110.9605 110.4186 111.9988 107.5353 107.9899 107.766 108.8608 110.2108 109.8883 110.2002 110.4685 107.2045 120.5329 119.732 119.7326 118.4253 121.1971 120.3776 121.2089 119.141 119.6496 121.5306 119.0224 119.447 111.0069 111.1221 111.1041 108.8751 106.9939 107.5785 119.2907 120.1846 120.5237 119.8108 119.8846 120.3045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 46 -55.0471 56.3874 179.6359 56.2402 -55.0651 -179.3374 175.1705 -73.0582 53.4395 174.9816 54.0111 -63.917 32.1561 -83.9294 154.4328 -74.456 169.4585 47.8207 152.6062 36.5207 -85.1171 -34.9238 -156.4178 83.0548 71.8607 -49.6334 -170.1607 -154.3393 84.1667 -36.3606 54.6856 -179.6665 -62.459 -61.3105 64.3373 -178.4552 169.3129 -65.0393 52.1682 84.7603 -34.6429 -154.8155 -168.3981 72.1987 -47.9738 -36.2125 -155.6157 84.2118 31.9634 -86.2141 154.0021 -74.8763 166.9461 47.1623 152.8692 34.6916 -85.0922 -61.516 59.3156 178.8303 54.4093 175.2409 -65.2444 -177.3596 -56.528 62.9866 -114.847 2.1781 123.4119 1.4039 118.429 -120.3372 120.5643 -122.4106 -1.1767 1.7494 118.4543 -119.5366 122.7015 -120.5936 1.4155 -115.1095 1.5954 123.6045 -52.1259 68.5074 -172.3874 -177.7592 -57.1258 61.9794 63.8386 -175.5281 -56.4229 -63.9073 176.957 56.8544 62.5456 -56.5901 -176.6927 -179.4722 61.3921 -58.7105 -66.4418 112.9879 54.5352 -126.035 172.8127 -7.7575 179.4983 -0.4144 0.0686 -179.8441 -179.7802 -0.0194 -0.3459 179.415 0.1629 -179.8831 -179.9236 0.0304 59.1996 -179.4787 -59.7338 -120.7114 0.6103 120.3552 0.3878 -179.9689 -179.3719 0.2715 -0.1216 179.9492 179.9246 -0.0046 -0.1529 179.776 -179.795 0.1339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00189 0.00193 0.00223 0.00310 0.00495 0.00505 0.00565 0.01017 0.01436 0.01637 0.01710 0.01723 0.01967 0.02084 0.02128 0.02252 0.02419 0.02494 0.02693 0.02851 0.02952 0.03167 0.03644 0.03871 0.03962 0.04098 0.04312 0.04314 0.04440 0.04495 0.04511 0.04545 0.04570 0.04646 0.04714 0.04846 0.05110 0.05504 0.05661 0.05682 0.05725 0.05792 0.05958 0.06045 0.06076 0.06147 0.07708 0.08110 0.08324 0.08500 0.09263 0.10465 0.10722 0.11079 0.11245 0.11864 0.11917 0.12083 0.12147 0.12240 0.12361 0.12527 0.12582 0.13357 0.13650 0.14240 0.14307 0.14459 0.14668 0.15063 0.15231 0.15276 0.15683 0.18456 0.18972 0.19114 0.19331 0.19456 0.19696 0.19843 0.20318 0.21140 0.21391 0.21600 0.22291 0.22774 0.23456 0.24712 0.25790 0.26817 0.27852 0.28683 0.29038 0.29513 0.30260 0.31114 0.31190 0.31645 0.31839 0.32188 0.32718 0.32904 0.32934 0.32998 0.33019 0.33194 0.33212 0.33361 0.33422 0.33589 0.33595 0.33732 0.33865 0.33992 0.34099 0.34119 0.34389 0.34494 0.34774 0.34900 0.35134 0.35364 0.35453 0.35611 0.35689 0.39476 0.41541 0.45011 0.46222 0.49115 0.50821 Angle between quadratic step and forces= 77.15 degrees. 1 2 0.00028010 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.72934 2.72623 2.68215 2.69168 2.93148 2.92978 2.88739 2.92977 2.93126 2.85253 2.93799 2.07648 2.05850 2.06191 2.93251 2.06254 2.06392 2.06222 2.06469 2.89997 2.90150 2.07341 2.05836 2.06430 2.06635 2.06125 2.06749 2.06690 2.06880 2.06590 2.06568 2.84664 2.07871 2.07763 2.66335 2.63692 2.64004 2.85235 2.63447 2.05119 2.63570 2.05098 2.06268 2.06256 2.07069 2.62872 2.04862 2.04930 1.71889 1.99829 1.77891 1.77459 1.92358 1.88424 2.04812 2.01965 1.77913 1.77917 1.93966 1.88074 2.02784 2.02561 1.89824 1.97413 1.90646 1.76887 1.94363 1.96844 1.78298 1.92861 1.96840 1.90590 1.98205 1.89377 1.77086 1.96490 1.91742 1.97843 1.94435 1.88669 1.78281 1.90921 1.96223 1.94506 1.98134 1.88226 1.96657 1.94072 1.84288 1.94119 1.87746 1.88961 1.92851 1.91542 1.92120 1.91087 1.89134 1.89603 1.93639 1.94763 1.92213 1.88696 1.89532 1.87341 1.93663 1.92717 1.95475 1.87685 1.88478 1.88087 1.89998 1.92354 1.91791 1.92336 1.92804 1.87107 2.10370 2.08972 2.08973 2.06691 2.11529 2.10098 2.11549 2.07940 2.08828 2.12111 2.07733 2.08474 1.93744 1.93945 1.93913 1.90023 1.86740 1.87760 2.08201 2.09762 2.10354 2.09109 2.09238 2.09971 -0.96075 0.98415 3.13524 0.98158 -0.96107 -3.13003 3.05730 -1.27511 0.93270 3.05400 0.94267 -1.11556 0.56123 -1.46484 2.69536 -1.29950 2.95761 0.83463 2.66348 0.63741 -1.48557 -0.60954 -2.73001 1.44958 1.25421 -0.86627 -2.96986 -2.69373 1.46899 -0.63461 0.95444 -3.13577 -1.09012 -1.07007 1.12290 -3.11463 2.95507 -1.13515 0.91051 1.47935 -0.60463 -2.70204 -2.93910 1.26010 -0.83730 -0.63203 -2.71601 1.46977 0.55787 -1.50472 2.68784 -1.30684 2.91376 0.82314 2.66807 0.60548 -1.48514 -1.07366 1.03525 3.12118 0.94962 3.05853 -1.13873 -3.09551 -0.98660 1.09932 -2.00446 0.03801 2.15394 0.02450 2.06698 -2.10028 2.10424 -2.13647 -0.02054 0.03053 2.06742 -2.08631 2.14155 -2.10476 0.02471 -2.00904 0.02784 2.15731 -0.90977 1.19568 -3.00873 -3.10248 -0.99703 1.08174 1.11419 -3.06354 -0.98476 -1.11539 3.08848 0.99230 1.09163 -0.98768 -3.08387 -3.13238 1.07149 -1.02469 -1.15963 1.97201 0.95182 -2.19973 3.01615 -0.13539 3.13284 -0.00723 0.00120 -3.13887 -3.13776 -0.00034 -0.00604 3.13138 0.00284 -3.13955 -3.14026 0.00053 1.03323 -3.13249 -1.04255 -2.10681 0.01065 2.10059 0.00677 -3.14105 -3.13063 0.00474 -0.00212 3.14071 3.14028 -0.00008 -0.00267 3.13768 -3.13801 0.00234 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00014 0.00009 0.00011 0.00012 0.00013 0.00010 0.00011 0.00012 0.00011 0.00011 0.00013 -0.00007 -0.00011 0.00000 -0.00005 -0.00009 0.00001 -0.00004 -0.00008 0.00003 -0.00009 -0.00016 -0.00010 -0.00016 -0.00023 -0.00016 -0.00010 -0.00017 -0.00011 -0.00021 -0.00023 -0.00023 -0.00017 -0.00019 -0.00019 -0.00019 -0.00021 -0.00021 -0.00012 -0.00013 -0.00013 -0.00017 -0.00017 -0.00018 -0.00015 -0.00016 -0.00016 -0.00036 -0.00035 -0.00038 -0.00037 -0.00031 -0.00030 0.00007 0.00006 0.00006 0.00005 -0.00002 -0.00000 -0.00001 0.00001 -0.00006 -0.00004 -0.00004 -0.00003 -0.00068 -0.00073 -0.00075 -0.00070 -0.00075 -0.00076 -0.00004 -0.00004 -0.00006 -0.00006 0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00004 0.00005 0.00004 2.72932 2.72619 2.68219 2.69174 2.93146 2.92983 2.88737 2.92980 2.93126 2.85254 2.93800 2.07647 2.05849 2.06189 2.93247 2.06253 2.06390 2.06221 2.06466 2.89999 2.90150 2.07340 2.05835 2.06428 2.06634 2.06124 2.06748 2.06688 2.06878 2.06589 2.06567 2.84663 2.07868 2.07761 2.66335 2.63688 2.64002 2.85237 2.63446 2.05119 2.63569 2.05098 2.06267 2.06254 2.07069 2.62870 2.04862 2.04930 1.71889 1.99825 1.77892 1.77460 1.92358 1.88422 2.04813 2.01964 1.77913 1.77917 1.93965 1.88074 2.02783 2.02563 1.89826 1.97411 1.90645 1.76888 1.94363 1.96846 1.78296 1.92860 1.96836 1.90586 1.98205 1.89388 1.77085 1.96485 1.91743 1.97841 1.94436 1.88674 1.78281 1.90916 1.96223 1.94502 1.98135 1.88233 1.96655 1.94071 1.84291 1.94119 1.87746 1.88962 1.92848 1.91542 1.92119 1.91089 1.89134 1.89605 1.93636 1.94760 1.92211 1.88698 1.89536 1.87344 1.93660 1.92716 1.95473 1.87686 1.88480 1.88089 1.89996 1.92351 1.91789 1.92339 1.92804 1.87111 2.10369 2.08972 2.08974 2.06690 2.11530 2.10098 2.11549 2.07939 2.08829 2.12111 2.07734 2.08474 1.93740 1.93941 1.93912 1.90023 1.86747 1.87761 2.08201 2.09763 2.10352 2.09110 2.09239 2.09969 -0.96078 0.98411 3.13520 0.98155 -0.96109 -3.13007 3.05735 -1.27505 0.93274 3.05402 0.94267 -1.11558 0.56127 -1.46474 2.69536 -1.29947 2.95770 0.83462 2.66354 0.63753 -1.48555 -0.60945 -2.72988 1.44967 1.25430 -0.86612 -2.96976 -2.69365 1.46911 -0.63453 0.95441 -3.13584 -1.09016 -1.07013 1.12280 -3.11470 2.95504 -1.13521 0.91048 1.47938 -0.60459 -2.70202 -2.93908 1.26015 -0.83729 -0.63199 -2.71595 1.46980 0.55794 -1.50458 2.68793 -1.30677 2.91390 0.82323 2.66814 0.60562 -1.48505 -1.07354 1.03537 3.12131 0.94972 3.05864 -1.13861 -3.09540 -0.98649 1.09945 -2.00453 0.03791 2.15394 0.02445 2.06688 -2.10027 2.10421 -2.13654 -0.02051 0.03045 2.06726 -2.08640 2.14139 -2.10498 0.02454 -2.00914 0.02767 2.15720 -0.90998 1.19545 -3.00896 -3.10266 -0.99722 1.08155 1.11400 -3.06375 -0.98498 -1.11552 3.08836 0.99216 1.09146 -0.98786 -3.08405 -3.13253 1.07134 -1.02485 -1.15999 1.97166 0.95144 -2.20010 3.01584 -0.13570 3.13291 -0.00718 0.00126 -3.13883 -3.13778 -0.00034 -0.00605 3.13139 0.00278 -3.13960 -3.14030 0.00050 1.03255 -3.13323 -1.04330 -2.10751 0.00990 2.09983 0.00673 -3.14109 -3.13069 0.00467 -0.00211 3.14072 3.14027 -0.00008 -0.00263 3.13772 -3.13797 0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001788 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.144184e-08 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4443 1.4427 1.4193 1.4244 1.5513 1.5504 1.5279 1.5504 1.5512 1.5095 1.5547 1.0988 1.0893 1.0911 1.5518 1.0915 1.0922 1.0913 1.0926 1.5346 1.5354 1.0972 1.0892 1.0924 1.0935 1.0908 1.0941 1.0938 1.0948 1.0932 1.0931 1.5064 1.1 1.0994 1.4094 1.3954 1.397 1.5094 1.3941 1.0854 1.3948 1.0853 1.0915 1.0915 1.0958 1.3911 1.0841 1.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.4849 114.4937 101.924 101.6766 110.2129 107.959 117.3487 115.7174 101.9365 101.9391 111.1341 107.7585 116.1866 116.0591 108.7611 113.1094 109.2323 101.3488 111.3616 112.7833 102.1574 110.5009 112.7811 109.2002 113.5634 108.505 101.4627 112.5804 109.8602 113.3554 111.403 108.0995 102.1473 109.3897 112.4275 111.444 113.5223 107.8458 112.6764 111.1953 105.5895 111.2222 107.5703 108.2667 110.4957 109.7455 110.0765 109.4847 108.3659 108.6346 110.9468 111.5912 110.13 108.1149 108.5939 107.3384 110.9605 110.4186 111.9988 107.5353 107.9899 107.766 108.8608 110.2108 109.8883 110.2002 110.4685 107.2045 120.5329 119.732 119.7326 118.4253 121.1971 120.3776 121.2089 119.141 119.6496 121.5306 119.0224 119.447 111.0069 111.1221 111.1041 108.8751 106.9939 107.5785 119.2907 120.1846 120.5237 119.8108 119.8846 120.3045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 -55.0471 56.3874 179.6359 56.2402 -55.0651 -179.3374 175.1705 -73.0582 53.4395 174.9816 54.0111 -63.917 32.1561 -83.9294 154.4328 -74.456 169.4585 47.8207 152.6062 36.5207 -85.1171 -34.9238 -156.4178 83.0548 71.8607 -49.6334 -170.1607 -154.3393 84.1667 -36.3606 54.6856 -179.6665 -62.459 -61.3105 64.3373 -178.4552 169.3129 -65.0393 52.1682 84.7603 -34.6429 -154.8155 -168.3981 72.1987 -47.9738 -36.2125 -155.6157 84.2118 31.9634 -86.2141 154.0021 -74.8763 166.9461 47.1623 152.8692 34.6916 -85.0922 -61.516 59.3156 178.8303 54.4093 175.2409 -65.2444 -177.3596 -56.528 62.9866 -114.847 2.1781 123.4119 1.4039 118.429 -120.3372 120.5643 -122.4106 -1.1767 1.7494 118.4543 -119.5366 122.7015 -120.5936 1.4155 -115.1095 1.5954 123.6045 -52.1259 68.5074 -172.3874 -177.7592 -57.1258 61.9794 63.8386 -175.5281 -56.4229 -63.9073 176.957 56.8544 62.5456 -56.5901 -176.6927 -179.4722 61.3921 -58.7105 -66.4418 112.9879 54.5352 -126.035 172.8127 -7.7575 179.4983 -0.4144 0.0686 -179.8441 -179.7802 -0.0194 -0.3459 179.415 0.1629 -179.8831 -179.9236 0.0304 59.1996 -179.4787 -59.7338 -120.7114 0.6103 120.3552 0.3878 -179.9689 -179.3719 0.2715 -0.1216 179.9492 179.9246 -0.0046 -0.1529 179.776 -179.795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1653.5023230800 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513894877 0.000000 2.960750 0.000000 1.444306 3.407906 0.000000 1.442660 2.415287 2.186817 0.000000 2.325966 1.419334 2.416492 1.550370 0.000000 2.327727 2.482709 1.551272 2.401965 1.554719 0.000000 2.322940 4.273683 1.550373 2.413970 2.972859 2.508631 0.000000 2.326634 3.745412 2.401673 1.551156 2.505339 2.924923 1.551816 0.000000 2.438355 4.552008 1.527940 3.599750 3.804506 2.630372 2.606554 3.787042 0.000000 2.435196 2.801482 3.589613 1.509493 2.597637 3.779194 3.775949 2.596508 4.854275 0.000000 2.912079 4.510872 2.549026 4.202996 4.232451 3.170459 3.954762 4.855860 1.534598 5.216024 0.000000 3.799199 5.490884 2.527541 4.709043 4.617502 3.171038 3.147583 4.589899 1.535406 6.108995 2.533439 0.000000 4.238526 1.424373 4.379228 3.730924 2.391586 3.083747 5.268334 4.878771 5.391618 4.162686 5.228353 6.066804 0.000000 5.138959 2.384379 5.506592 4.786700 3.690183 4.360151 6.550663 6.118012 6.345930 4.880843 5.857871 7.133038 1.506379 0.000000 5.212773 3.029887 5.636072 5.234779 4.328996 4.693333 6.904987 6.663771 6.174409 5.340352 5.366132 7.027789 2.532335 1.409386 0.000000 6.286186 3.410326 6.730634 5.728054 4.679363 5.559715 7.635704 7.012267 7.674235 5.581666 7.236490 8.459217 2.510229 1.395396 2.425743 0.000000 6.413883 4.304286 6.948588 6.459695 5.659702 6.078276 8.236627 7.937930 7.406310 6.359709 6.455696 8.296835 3.800655 2.410939 1.397048 2.766500 0.000000 4.439148 3.072632 4.725791 4.844813 4.069985 3.991699 6.156831 6.211899 4.969629 5.226975 3.984130 5.814015 2.956541 2.543322 1.509397 3.818032 2.522448 0.000000 7.317605 4.593298 7.865137 6.873584 5.941299 6.774210 8.861512 8.239270 8.695702 6.574740 8.076194 9.537818 3.802554 2.430354 2.816938 1.394101 2.410280 4.326233 0.000000 7.369292 4.952595 7.956229 7.188635 6.352161 6.991106 9.124573 8.647712 8.574515 6.917199 7.732670 9.462494 4.303971 2.797783 2.436198 2.403354 1.394751 3.815189 1.391059 0.000000 3.272869 2.061405 3.195383 2.202757 1.098826 2.224340 3.324765 2.660797 4.637732 3.074062 5.220789 5.236445 2.603832 4.018346 4.928120 4.774235 6.232759 4.893620 6.122841 6.746634 0.000000 2.776917 2.485877 2.185560 3.126888 2.172024 1.089312 3.462227 3.924138 2.756629 4.317517 2.756132 3.286541 2.814954 3.862804 3.954924 5.175635 5.319499 3.084620 6.283946 6.340564 2.944535 0.000000 3.276681 3.261065 2.215352 3.180904 2.228000 1.091116 2.684410 3.275528 3.127443 4.602241 3.870395 3.154008 3.545498 4.935788 5.402259 6.051031 6.797796 4.772425 7.327963 7.646843 2.416547 1.769635 0.000000 3.277896 4.730606 2.212335 3.207137 3.352782 2.694160 1.091452 2.223129 3.091705 4.618201 4.495730 3.107898 5.497567 6.888413 7.340835 7.945415 8.715429 6.623323 9.233406 9.572986 3.444216 3.673425 2.408427 0.000000 2.757709 5.185026 2.178765 3.134641 3.963519 3.461021 1.092179 2.199542 2.711458 4.302294 4.137152 3.249562 6.260424 7.473543 7.716722 8.585366 9.009324 6.863957 9.765757 9.952368 4.376089 4.302426 3.672158 1.767708 0.000000 2.784323 4.538399 3.148601 2.172771 3.448974 3.932455 2.199376 1.091280 4.346076 2.691044 5.415309 5.245411 5.773076 6.910026 7.406312 7.750861 8.612810 6.957587 8.917372 9.302986 3.625507 4.876903 4.338989 2.958492 2.349512 0.000000 3.272830 3.949278 3.175633 2.212009 2.670218 3.266591 2.226035 1.092584 4.612070 3.089861 5.698682 5.197022 4.881127 6.213716 6.962038 6.968695 8.249612 6.682206 8.263257 8.833123 2.356823 4.318951 3.344517 2.420688 2.976622 1.765054 0.000000 2.649557 5.255798 2.107017 3.890421 4.468908 3.515023 2.735866 3.892470 1.097200 4.995051 2.139022 2.148812 6.251601 7.173254 6.974828 8.474069 8.154540 5.774971 9.467967 9.322188 5.292843 3.766522 4.027429 3.380662 2.404760 4.183757 4.834392 0.000000 2.712053 2.468802 3.965177 2.148581 2.820493 3.987519 4.507141 3.527025 5.080094 1.089238 5.117280 6.407712 3.785708 4.199097 4.516147 4.890459 5.420671 4.500531 5.748747 5.979224 3.454015 4.259665 4.924090 5.352254 5.060068 3.721219 4.032496 5.307908 0.000000 2.685058 3.824491 3.937946 2.141502 3.522942 4.490507 3.955034 2.823461 5.042688 1.092379 5.465261 6.369774 5.216219 5.879401 6.208378 6.588039 7.162295 5.976240 7.503178 7.759574 4.022226 5.058750 5.317264 4.908446 4.210094 2.496458 3.480436 4.942910 1.781432 0.000000 3.378303 3.103540 4.333108 2.146495 2.897165 4.292958 4.285099 2.877890 5.719441 1.093466 6.170602 6.852581 4.277064 5.028962 5.730900 5.499062 6.717373 5.854401 6.534423 7.080484 2.985228 4.912214 4.954629 4.971583 4.892749 2.958446 2.990101 5.908637 1.769934 1.775474 0.000000 2.533120 4.171583 2.753207 3.871069 4.102941 3.416890 4.169127 4.762895 2.177522 4.613484 1.090768 3.486000 5.050658 5.516171 4.951951 6.850060 5.954056 3.638805 7.605927 7.213027 5.174023 3.029734 4.321907 4.904792 4.343956 5.208096 5.675056 2.506140 4.381201 4.798531 5.633039 0.000000 3.381472 4.207510 2.890248 4.452580 4.090793 2.944325 4.375710 5.218863 2.188065 5.504285 1.094069 2.778093 4.645500 5.224436 4.705723 6.619696 5.816454 3.296434 7.449077 7.100493 5.027682 2.209744 3.557252 4.752518 4.775464 5.936464 5.919305 3.065370 5.308903 5.943666 6.370870 1.768858 0.000000 3.872639 5.585662 3.487507 5.224297 5.320677 4.201315 4.750788 5.775544 2.169469 6.196081 1.093757 2.794155 6.256471 6.801210 6.177346 8.185900 7.160898 4.720126 8.948196 8.491308 6.295748 3.763858 4.796217 5.246740 4.746548 6.251182 6.651102 2.447077 6.087291 6.341255 7.183823 1.773950 1.762535 0.000000 4.141786 5.213005 2.818003 4.880086 4.429803 2.881337 3.576256 4.893193 2.181414 6.315894 2.811761 1.094759 5.542732 6.615340 6.555053 7.924833 7.837619 5.399569 9.012913 8.971309 4.967986 2.817524 2.663962 3.357094 3.958074 5.710065 5.344812 3.068889 6.537180 6.747741 6.980628 3.798164 2.612295 3.193572 0.000000 4.602897 6.396991 3.477237 5.658598 5.626417 4.179294 4.118022 5.575591 2.173438 6.993830 2.755791 1.093229 6.949173 7.905682 7.646217 9.265436 8.840344 6.320860 10.269547 10.076097 6.298340 4.134816 4.200110 4.115938 4.028764 6.140540 6.238840 2.494763 7.232419 7.177265 7.802783 3.772727 3.069993 2.569175 1.764890 0.000000 4.117806 5.921727 2.777452 4.827231 4.842576 3.502711 2.810970 4.349621 2.193114 6.267006 3.495772 1.093110 6.542043 7.741844 7.793400 9.010175 9.109572 6.679408 10.168704 10.209820 5.291510 3.903844 3.272745 2.527923 2.789987 4.946414 4.854138 2.500882 6.735231 6.471249 6.913828 4.340689 3.805471 3.782880 1.769910 1.766158 0.000000 4.353400 2.078810 4.162625 4.080842 2.625372 2.723624 5.147734 5.077040 4.985037 4.823668 4.800818 5.435983 1.100008 2.150242 2.802993 3.263907 4.126643 2.834421 4.463320 4.805857 2.884633 2.239529 3.006121 5.238209 6.143157 6.062444 5.106011 5.955933 4.534834 5.827802 5.052390 4.837555 4.065664 5.774397 4.771732 6.275602 5.960558 0.000000 4.857512 2.074381 4.933903 4.064435 2.694411 3.582424 5.553570 5.002302 6.097412 4.436395 6.131934 6.669127 1.099433 2.153190 3.436784 2.593671 4.562348 4.037920 3.985576 4.789567 2.435497 3.560904 3.810455 5.656708 6.600357 5.901422 4.764021 6.938832 4.219368 5.526092 4.281970 6.000936 5.577905 7.181283 6.117236 7.620579 7.002689 1.770367 0.000000 6.554477 3.613014 6.944402 5.779005 4.694214 5.715262 7.657501 6.914667 8.035607 5.619929 7.788868 8.759562 2.695197 2.144863 3.405417 1.085442 3.851908 4.685957 2.149154 3.386899 4.540447 5.507315 6.081162 7.885565 8.650921 7.654451 6.707669 8.829759 5.084911 6.660062 5.336344 7.451279 7.201866 8.791032 8.213895 9.642102 9.196223 3.509813 2.315601 0.000000 6.781835 5.043438 7.327049 7.031300 6.342237 6.598688 8.707588 8.524318 7.583564 6.949028 6.458865 8.486878 4.673725 3.394252 2.144977 3.851825 1.085333 2.710000 3.390465 2.147481 7.025763 5.754766 7.362897 9.232447 9.398766 9.161619 8.940244 8.285837 5.976616 7.654679 7.426708 5.930788 5.843522 7.024837 8.071284 8.910430 9.378345 4.872845 5.526711 4.937228 0.000000 3.411004 2.511658 3.869054 3.907729 3.379739 3.370077 5.290685 5.303660 4.195182 4.284521 3.310848 5.238282 2.909958 2.855591 2.156603 4.169698 3.246956 1.091526 4.830786 4.456335 4.333909 2.619731 4.305027 5.874367 5.941262 5.979165 5.873313 4.907813 3.599018 4.963628 5.017617 2.801741 2.863171 4.155982 4.993457 5.801539 6.053020 2.934363 3.995218 4.920153 3.473205 0.000000 5.089006 4.095122 5.419261 5.682421 5.062644 4.876896 6.914482 7.055952 5.411562 5.994148 4.187357 6.264462 4.035977 3.446176 2.157984 4.583641 2.615921 1.091458 4.819553 4.009453 5.940070 3.926960 5.673160 7.429937 7.517717 7.734871 7.614712 6.137940 5.202945 6.631329 6.701272 3.787746 3.546514 4.711588 5.908031 6.608618 7.216184 3.887901 5.107883 5.543252 2.342578 1.775818 0.000000 4.592239 3.279132 4.535061 5.009406 4.025564 3.624467 5.960010 6.209949 4.691184 5.666097 3.790168 5.269841 2.924568 2.862512 2.161025 4.176860 3.249195 1.095764 4.834389 4.458335 4.767847 2.594191 4.217401 6.264855 6.713382 7.063993 6.611517 5.626222 5.101620 6.459055 6.260800 3.754343 2.885326 4.506945 4.693560 5.770689 6.142137 2.398187 3.950253 4.931268 3.474016 1.758201 1.764761 0.000000 8.238273 5.465274 8.809629 7.683859 6.770420 7.697128 9.723250 9.003300 9.706843 7.283386 9.134918 10.542593 4.663498 3.409777 3.901002 2.153719 3.397106 5.410313 1.084084 2.154558 6.835600 7.270074 8.203505 10.072946 10.644037 9.651029 8.946148 10.468628 6.487924 8.202776 7.116301 8.653418 8.516476 10.020425 10.006892 11.301909 11.134638 5.362791 4.651133 2.476140 4.290501 5.894488 5.883802 5.898669 0.000000 8.322733 6.002373 8.957025 8.185754 7.409787 8.038558 10.151533 9.666701 9.514233 7.832797 8.588768 10.422461 5.388404 3.882182 3.412787 3.390822 2.151418 4.673481 2.152546 1.084444 7.817722 7.359276 8.710410 10.627126 10.951358 10.284171 9.874601 10.234275 6.852939 8.621591 7.998757 8.031264 7.967816 9.283970 9.941563 10.987960 11.203825 5.869734 5.853939 4.288730 2.468655 5.342636 4.672825 5.343687 2.488868 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0062,-.3536,1.1322;.5895,-.8796,-.1915;-2.6434,.1887,-.0451;-1.5777,-1.6157,.58;-.7287,-1.1622,-.6354;-1.5032,.1055,-1.0937;-3.68,-.9152,-.3775;-2.9093,-2.1968,.0366;-3.2204,1.571,.2564;-.8646,-2.4493,1.6168;-2.1737,2.5375,.8266;-3.9112,2.1657,-.9792;1.506,-.554,-1.2321;2.8225,-.1593,-.6156;2.9281,1.0151,.1565;3.9438,-.9691,-.8006;4.1678,1.3336,.7164;1.7359,1.9131,.3808;5.176,-.6356,-.2404;5.2855,.5219,.5233;-.6907,-1.9408,-1.4099;-.8489,.9729,-1.0155;-1.8748,.0433,-2.1177;-3.9766,-.909,-1.4278;-4.5774,-.7763,.2294;-3.4245,-2.7314,.8364;-2.7529,-2.897,-.7875;-3.9803,1.4107,1.0314;.0305,-1.9375,1.968;-1.5314,-2.6379,2.4612;-.566,-3.4091,1.1863;-1.6582,2.0949,1.68;-1.4228,2.8057,.0774;-2.6548,3.4642,1.1522;-3.1915,2.3353,-1.7866;-4.3656,3.1296,-.7352;-4.6998,1.5124,-1.3616;1.1101,.2707,-1.8429;1.6374,-1.4184,-1.8987;3.8493,-1.8763,-1.389;4.2597,2.2347,1.3143;.9248,1.3715,.8708;2.0036,2.7769,.992;1.3413,2.2897,-.5695;6.0365,-1.2766,-.3952;6.2353,.7951,.9698; 0.6556082 0.1929636 0.1676544 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= 596 RedAO= T EigKep= 1.07D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 4.93D-07 NBFU= 595 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.298000995089 -852.298000994958 0.000000000131 -852.298000995 2 8.484279083472e+02 -5.288992647625e+03 1.934815804690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14248 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= 820000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.73% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 2.02D+02 6.21D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 3.44D+01 1.64D+00. 138 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 3.03D-01 6.94D-02. 138 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 9.20D-04 5.03D-03. 138 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 1.82D-06 2.29D-04. 104 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 2.48D-09 4.62D-06. 20 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 2.61D-12 1.67D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 2.65D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 817 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.044 -7.908 209.085 10.901 12.729 171.545 335.511 -11.217 308.590 15.016 30.103 278.814 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86819S Sat Sep 7 02:26:25 2024 -19.12604 -19.11613 -10.22475 -10.22455 -10.22424 -10.22351 -10.18278 -10.17896 -10.17663 -10.17380 -10.17307 -10.17136 -10.17018 -10.17010 -10.16930 -10.16917 -10.16256 -10.16069 -10.15398 -10.15304 -1.05527 -1.03320 -0.86221 -0.81605 -0.80266 -0.77750 -0.76681 -0.75557 -0.74400 -0.69518 -0.68600 -0.67750 -0.66854 -0.61218 -0.60446 -0.60083 -0.57584 -0.56000 -0.54659 -0.51168 -0.50459 -0.49470 -0.48698 -0.47954 -0.46043 -0.44918 -0.44903 -0.43836 -0.43203 -0.42037 -0.41519 -0.41411 -0.41101 -0.40755 -0.40171 -0.39390 -0.38485 -0.38203 -0.37515 -0.36911 -0.36128 -0.35582 -0.35286 -0.34536 -0.34223 -0.33717 -0.33505 -0.32997 -0.31969 -0.31142 -0.30471 -0.26988 -0.25811 -0.25257 -0.24374 -0.01678 -0.01082 -0.00500 0.00503 0.00807 0.01434 0.01722 0.02161 0.02823 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2.55765 2.56265 2.57360 2.58720 2.59249 2.60691 2.63278 2.63561 2.64920 2.65797 2.66338 2.66608 2.67856 2.68534 2.68978 2.69892 2.70912 2.71358 2.73019 2.73208 2.73473 2.73998 2.74152 2.75558 2.76426 2.76928 2.78067 2.78558 2.79493 2.82381 2.82904 2.83124 2.83565 2.85736 2.86150 2.88408 2.89409 2.89627 2.91535 2.92951 2.93625 2.94293 2.95639 2.96124 2.97743 2.98405 2.99118 3.01576 3.02897 3.03823 3.05304 3.06848 3.09703 3.09999 3.12437 3.12740 3.14265 3.16554 3.17699 3.18601 3.20346 3.23078 3.24027 3.26262 3.27299 3.29171 3.30705 3.32121 3.34911 3.37267 3.38266 3.40344 3.42986 3.46077 3.54269 3.56521 3.59461 3.64132 3.66288 3.70283 3.73225 3.78144 3.80544 3.80800 3.81260 3.83451 3.84653 3.84991 3.85097 3.85834 3.89348 3.96847 4.04136 4.05025 4.05334 4.08237 4.10168 4.13473 4.16922 4.17940 4.19035 4.23483 4.29560 4.30679 4.32218 4.32951 4.39488 4.43777 4.48473 4.86119 5.20900 5.25979 5.45618 5.53244 5.67425 5.77084 23.59173 23.77958 23.82399 23.84591 23.88300 23.91546 23.93600 23.94861 23.96997 23.97778 23.98126 23.99497 24.00797 24.01499 24.03716 24.08847 24.10276 24.19525 49.99870 50.02945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 H 0.014260 0.054760 -0.168667 -0.013162 -0.330521 -0.546095 -0.273452 -0.607564 0.566671 -0.032112 -0.609257 -0.560680 -0.788600 0.424691 0.847713 -0.150934 -0.363079 -0.727809 -0.362638 -0.094967 0.124520 0.135478 0.163128 0.148072 0.152723 0.147222 0.141841 0.138929 0.176287 0.147422 0.145704 0.171277 0.129306 0.139139 0.144244 0.143750 0.139838 0.143078 0.132037 0.112293 0.115004 0.194227 0.140684 0.149426 0.122908 0.122908 -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 O O C C C C C C C C C C C C C C C C C C 0.014260 0.054760 -0.168667 -0.013162 -0.206001 -0.247489 0.027342 -0.318501 0.705599 0.437300 -0.169536 -0.132848 -0.513484 0.424691 0.847713 -0.038640 -0.248076 -0.243472 -0.239730 0.027940 0.00000 -3.97377686e-01 -1.07234317e-01 -7.90637520e-01 2.60044227e+02 -7.90819246e+00 2.09084703e+02 1.09012914e+01 1.27294644e+01 1.71544924e+02 -3.1650 0.0002 0.0006 0.0007 0.7593 5.1413 28.7890 32.5153 46.1898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7779 32.5135 46.1869 66.6105 83.1026 125.8020 154.9598 164.6953 169.8298 197.9604 216.9509 228.5469 230.5294 247.9036 258.3951 269.1172 299.7780 317.6577 337.9703 345.7973 392.8457 417.9752 427.6938 451.5714 459.8578 466.7714 502.0623 525.3102 561.3688 573.8030 617.8359 626.9418 633.7948 661.1812 738.1361 753.2987 770.3929 796.1501 831.3528 853.2724 863.5524 876.4799 889.7336 893.6882 908.1541 919.4874 941.4299 946.9730 953.8313 958.8114 977.9718 978.5650 994.7201 1003.7453 1015.0540 1021.2024 1040.4391 1058.8608 1066.4924 1072.7049 1087.9183 1118.5190 1129.0163 1140.3451 1145.3591 1161.5945 1192.7014 1193.5289 1210.1321 1218.7654 1224.7802 1234.3544 1239.4489 1254.1399 1262.6196 1263.2970 1280.1858 1303.5384 1320.0800 1338.7130 1343.7578 1345.0370 1360.2364 1377.7636 1388.1673 1405.3265 1416.1761 1416.5140 1424.9251 1433.9723 1475.0282 1479.0240 1483.3702 1485.7204 1489.5622 1493.1279 1496.8006 1500.3319 1507.1964 1508.5847 1514.7450 1517.6691 1520.7107 1526.2297 1617.8505 1647.6629 2965.3394 2983.7155 2993.6390 3006.5049 3017.9567 3019.6895 3026.0496 3036.6625 3045.6435 3055.0927 3068.2765 3077.6011 3079.9322 3083.5643 3084.9090 3090.4288 3098.7774 3103.7336 3112.9881 3114.6298 3121.6711 3133.8077 3150.7820 3155.5676 3169.5186 3184.7617 3.7242 3.8994 3.5394 2.7381 3.4672 2.8122 3.0800 2.7759 1.5248 1.3766 1.8845 1.4472 1.8473 1.5119 1.3614 2.3020 2.5743 2.4305 2.7962 2.8036 2.7458 2.7177 2.7887 3.2606 2.8072 3.4433 2.8149 3.5735 3.8593 3.7558 3.3561 3.1267 4.3668 3.6059 2.6457 1.9937 2.1234 2.5304 2.9677 2.6407 3.3627 1.4203 2.4263 2.3300 2.2439 2.1084 1.3359 1.7838 1.4625 1.9093 2.6738 1.6293 1.3013 1.8676 1.6449 2.5638 1.7714 2.6757 1.6769 2.2003 2.8618 1.9282 1.8343 2.4237 1.8927 2.4386 1.9875 1.1319 2.5497 1.6264 1.6707 1.7733 1.9862 1.4658 1.3215 1.3144 1.7738 1.5825 1.5982 3.0091 1.7244 1.4895 1.7707 1.2450 1.5393 1.2492 1.2968 1.3778 1.2270 1.3521 1.2819 1.3580 1.0622 1.1267 1.0836 1.0443 1.0658 1.0556 1.1954 1.0899 1.1159 1.0911 1.3843 1.4644 5.7271 5.7657 1.0561 1.0836 1.1057 1.0833 1.0442 1.0360 1.0372 1.0377 1.0586 1.0616 1.0637 1.1012 1.0897 1.1051 1.0996 1.1018 1.1020 1.1050 1.1027 1.1002 1.1033 1.1002 1.0861 1.0889 1.0920 1.0975 0.0018 0.0024 0.0044 0.0072 0.0141 0.0262 0.0436 0.0444 0.0259 0.0318 0.0523 0.0445 0.0578 0.0547 0.0536 0.0982 0.1363 0.1445 0.1882 0.1975 0.2497 0.2797 0.3006 0.3917 0.3498 0.4420 0.4181 0.5810 0.7166 0.7286 0.7548 0.7241 1.0335 0.9288 0.8493 0.6666 0.7425 0.9450 1.2085 1.1328 1.4775 0.6429 1.1317 1.0964 1.0904 1.0502 0.6976 0.9425 0.7840 1.0342 1.5067 0.9192 0.7586 1.1086 0.9985 1.5753 1.1298 1.7675 1.1238 1.4917 1.9956 1.4213 1.3776 1.8570 1.4629 1.9386 1.6658 0.9500 2.1999 1.4234 1.4766 1.5919 1.7978 1.3583 1.2413 1.2359 1.7128 1.5843 1.6409 3.1774 1.8345 1.5877 1.9303 1.3925 1.7477 1.4535 1.5323 1.6288 1.4678 1.6381 1.6432 1.7503 1.3771 1.4653 1.4166 1.3718 1.4068 1.4000 1.6000 1.4614 1.5085 1.4807 1.8862 2.0097 8.8320 9.2223 5.4715 5.6839 5.8383 5.7692 5.6037 5.5657 5.5961 5.6380 5.7854 5.8380 5.9003 6.1450 6.0902 6.1911 6.1653 6.2002 6.2348 6.2718 6.2958 6.2881 6.3346 6.3662 6.3528 6.3886 6.4634 6.5587 0.0341 0.2160 0.2936 0.1288 0.0237 1.6421 0.7354 0.4870 0.6236 0.4708 1.1801 0.8271 0.9651 0.2113 0.0052 6.6737 0.2138 0.5141 0.1645 0.7959 0.6556 0.0170 0.6096 1.6721 1.1245 4.3090 3.1107 2.2522 3.8077 3.7604 3.3235 0.9561 4.9467 5.4649 9.4142 26.0261 29.7038 2.7348 4.1892 5.2091 17.3243 1.8457 1.0701 14.5498 17.4489 1.4145 0.6959 11.2164 3.4424 8.4323 0.3493 2.8663 0.0745 4.7795 1.3344 3.1721 8.7413 33.5031 20.1220 40.9834 111.6884 71.6249 11.9552 57.5635 16.8039 50.7705 1.4363 0.2109 6.7148 14.5061 6.7025 12.9399 4.5922 2.3126 7.9845 1.6424 2.4501 0.2143 1.4290 1.4087 4.3300 5.6391 5.1482 48.8112 2.8281 12.8501 4.4643 10.7131 7.4462 6.7969 1.3908 9.5701 2.6767 3.0679 1.3870 0.7998 5.6149 6.5723 9.9403 17.9819 2.3176 25.6081 8.5404 4.9315 0.3504 3.1967 34.3152 57.5476 33.7785 13.2644 31.4341 17.1933 30.5780 14.9261 42.4003 40.3076 20.4252 7.6781 16.0730 7.4314 76.6667 30.0944 6.3418 59.9264 10.5090 17.7855 17.2001 11.3637 10.0102 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Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction cinmethylin CONF105 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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0.000000 8.322733 6.002373 8.957025 8.185754 7.409787 8.038558 10.151533 9.666701 9.514233 7.832797 8.588768 10.422461 5.388404 3.882182 3.412787 3.390822 2.151418 4.673481 2.152546 1.084444 7.817722 7.359276 8.710410 10.627126 10.951358 10.284171 9.874601 10.234275 6.852939 8.621591 7.998757 8.031264 7.967816 9.283970 9.941563 10.987960 11.203825 5.869734 5.853939 4.288730 2.468655 5.342636 4.672825 5.343687 2.488868 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0062,-.3536,1.1322;.5895,-.8796,-.1915;-2.6434,.1887,-.0451;-1.5777,-1.6157,.58;-.7287,-1.1622,-.6354;-1.5032,.1055,-1.0937;-3.68,-.9152,-.3775;-2.9093,-2.1968,.0366;-3.2204,1.571,.2564;-.8646,-2.4493,1.6168;-2.1737,2.5375,.8266;-3.9112,2.1657,-.9792;1.506,-.554,-1.2321;2.8225,-.1593,-.6156;2.9281,1.0151,.1565;3.9438,-.9691,-.8006;4.1678,1.3336,.7164;1.7359,1.9131,.3808;5.176,-.6356,-.2404;5.2855,.5219,.5233;-.6907,-1.9408,-1.4099;-.8489,.9729,-1.0155;-1.8748,.0433,-2.1177;-3.9766,-.909,-1.4278;-4.5774,-.7763,.2294;-3.4245,-2.7314,.8364;-2.7529,-2.897,-.7875;-3.9803,1.4107,1.0314;.0305,-1.9375,1.968;-1.5314,-2.6379,2.4612;-.566,-3.4091,1.1863;-1.6582,2.0949,1.68;-1.4228,2.8057,.0774;-2.6548,3.4642,1.1522;-3.1915,2.3353,-1.7866;-4.3656,3.1296,-.7352;-4.6998,1.5124,-1.3616;1.1101,.2707,-1.8429;1.6374,-1.4184,-1.8987;3.8493,-1.8763,-1.389;4.2597,2.2347,1.3143;.9248,1.3715,.8708;2.0036,2.7769,.992;1.3413,2.2897,-.5695;6.0365,-1.2766,-.3952;6.2353,.7951,.9698; 0.6556082 0.1929636 0.1676544 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= 596 RedAO= T EigKep= 1.07D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 4.93D-07 NBFU= 595 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.298000994838 -852.298000995 1 8.484279084386e+02 -5.288992644216e+03 1.934815801190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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. PT585.600S Sat Sep 7 02:27:41 2024 -19.12604 -19.11613 -10.22475 -10.22455 -10.22424 -10.22351 -10.18278 -10.17896 -10.17663 -10.17380 -10.17307 -10.17136 -10.17018 -10.17010 -10.16930 -10.16917 -10.16256 -10.16069 -10.15398 -10.15304 -1.05527 -1.03320 -0.86221 -0.81605 -0.80266 -0.77750 -0.76681 -0.75557 -0.74400 -0.69518 -0.68600 -0.67750 -0.66854 -0.61218 -0.60446 -0.60083 -0.57584 -0.56000 -0.54659 -0.51168 -0.50459 -0.49470 -0.48698 -0.47954 -0.46043 -0.44918 -0.44903 -0.43836 -0.43203 -0.42037 -0.41519 -0.41411 -0.41101 -0.40755 -0.40171 -0.39390 -0.38485 -0.38203 -0.37515 -0.36911 -0.36128 -0.35582 -0.35286 -0.34536 -0.34223 -0.33717 -0.33505 -0.32997 -0.31969 -0.31142 -0.30471 -0.26988 -0.25811 -0.25257 -0.24374 -0.01678 -0.01082 -0.00500 0.00503 0.00807 0.01434 0.01722 0.02161 0.02823 0.03337 0.03733 0.03808 0.04148 0.05231 0.05324 0.05545 0.05844 0.06191 0.06611 0.06802 0.07405 0.07858 0.08070 0.08675 0.08726 0.09019 0.09247 0.09759 0.09861 0.10421 0.10749 0.10980 0.11354 0.11845 0.12172 0.12491 0.12676 0.12800 0.13515 0.13613 0.14140 0.14338 0.14550 0.14941 0.15232 0.15699 0.15928 0.16233 0.16355 0.16588 0.16911 0.17255 0.17453 0.17774 0.18237 0.18431 0.18568 0.18898 0.19023 0.19360 0.19881 0.20104 0.20483 0.20929 0.20981 0.21097 0.21280 0.21415 0.21490 0.21715 0.22274 0.22363 0.22518 0.22908 0.23164 0.23272 0.23543 0.23645 0.24150 0.24549 0.24838 0.25202 0.25453 0.25764 0.26223 0.26401 0.26476 0.26570 0.27409 0.27504 0.27687 0.27913 0.28414 0.28596 0.28964 0.29354 0.29571 0.30044 0.30484 0.30905 0.31066 0.31674 0.31988 0.32229 0.32475 0.33148 0.33245 0.34252 0.34501 0.34725 0.35729 0.35985 0.36587 0.37002 0.37801 0.37976 0.38468 0.38747 0.39645 0.39824 0.40476 0.41015 0.41302 0.41981 0.42530 0.42985 0.43607 0.44619 0.45329 0.46541 0.46945 0.48685 0.49266 0.50414 0.51879 0.52170 0.52408 0.53287 0.53791 0.54800 0.55023 0.55342 0.55869 0.56286 0.56942 0.57374 0.57563 0.58062 0.58591 0.59402 0.59541 0.60473 0.60836 0.61321 0.61970 0.62924 0.63347 0.63816 0.64302 0.64915 0.65455 0.65894 0.66548 0.66724 0.67291 0.67479 0.67758 0.68473 0.68671 0.68745 0.69255 0.70006 0.70390 0.70665 0.70802 0.71609 0.71667 0.72025 0.72385 0.72706 0.72858 0.73292 0.73629 0.74237 0.74723 0.75134 0.75601 0.76818 0.77055 0.77964 0.78091 0.78443 0.79490 0.80430 0.81131 0.81564 0.82116 0.82662 0.83290 0.84184 0.85054 0.85577 0.86219 0.87332 0.87993 0.88735 0.91797 0.92426 0.93163 0.94389 0.95531 0.95888 0.96398 0.97616 0.98990 0.99147 1.00901 1.01508 1.02201 1.03481 1.04387 1.05314 1.06863 1.07680 1.08561 1.10651 1.11045 1.12460 1.13194 1.14800 1.15824 1.16215 1.17777 1.19114 1.21214 1.21992 1.24171 1.24969 1.25197 1.28400 1.28993 1.32309 1.32992 1.33192 1.34224 1.37290 1.38668 1.39887 1.42006 1.43179 1.43942 1.45624 1.45828 1.46707 1.47275 1.47733 1.47877 1.48990 1.49436 1.50403 1.50432 1.50691 1.51879 1.52192 1.52674 1.53407 1.54107 1.54979 1.55264 1.55969 1.56900 1.57295 1.57777 1.58070 1.58290 1.58820 1.60070 1.60399 1.60591 1.61649 1.62312 1.63412 1.64219 1.64482 1.64952 1.66416 1.66790 1.66994 1.67713 1.68137 1.70263 1.70518 1.71355 1.71842 1.72302 1.72841 1.73747 1.74608 1.75014 1.75292 1.75983 1.76164 1.77343 1.78716 1.79028 1.79154 1.80543 1.80795 1.81919 1.82483 1.83654 1.83968 1.84301 1.85642 1.86278 1.87834 1.88320 1.89857 1.90147 1.90632 1.91378 1.92722 1.93443 1.93667 1.93985 1.94923 1.95491 1.97008 1.97428 1.98098 1.99177 2.00691 2.02392 2.03903 2.05045 2.05284 2.06226 2.07067 2.07839 2.08972 2.09623 2.11931 2.12513 2.13038 2.14666 2.15149 2.15569 2.15935 2.17222 2.17691 2.19368 2.21171 2.22570 2.24268 2.25623 2.26778 2.28173 2.29524 2.30288 2.31542 2.32500 2.33947 2.35586 2.37892 2.38518 2.38802 2.39422 2.40361 2.40970 2.41838 2.43313 2.45981 2.47198 2.48233 2.48308 2.49880 2.50280 2.51625 2.51946 2.52336 2.53380 2.53509 2.54230 2.55268 2.55765 2.56265 2.57360 2.58720 2.59249 2.60691 2.63278 2.63561 2.64920 2.65797 2.66338 2.66608 2.67856 2.68534 2.68978 2.69892 2.70912 2.71358 2.73019 2.73208 2.73473 2.73998 2.74152 2.75558 2.76426 2.76928 2.78067 2.78558 2.79493 2.82381 2.82904 2.83124 2.83565 2.85736 2.86150 2.88408 2.89409 2.89627 2.91535 2.92951 2.93625 2.94293 2.95639 2.96124 2.97743 2.98405 2.99118 3.01576 3.02897 3.03823 3.05304 3.06848 3.09703 3.09999 3.12437 3.12740 3.14265 3.16554 3.17699 3.18601 3.20346 3.23078 3.24027 3.26262 3.27299 3.29171 3.30705 3.32121 3.34911 3.37267 3.38266 3.40344 3.42986 3.46077 3.54269 3.56521 3.59461 3.64132 3.66288 3.70283 3.73225 3.78144 3.80544 3.80800 3.81260 3.83451 3.84653 3.84991 3.85097 3.85834 3.89348 3.96847 4.04136 4.05025 4.05334 4.08237 4.10168 4.13473 4.16922 4.17940 4.19035 4.23483 4.29560 4.30679 4.32218 4.32951 4.39488 4.43777 4.48473 4.86119 5.20900 5.25979 5.45618 5.53244 5.67425 5.77084 23.59173 23.77958 23.82399 23.84591 23.88300 23.91546 23.93600 23.94861 23.96997 23.97778 23.98126 23.99497 24.00797 24.01499 24.03716 24.08847 24.10276 24.19525 49.99870 50.02945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 H 0.014260 0.054760 -0.168667 -0.013162 -0.330521 -0.546095 -0.273452 -0.607564 0.566671 -0.032112 -0.609257 -0.560680 -0.788600 0.424691 0.847712 -0.150934 -0.363079 -0.727809 -0.362638 -0.094967 0.124520 0.135478 0.163128 0.148072 0.152723 0.147222 0.141841 0.138929 0.176287 0.147422 0.145704 0.171277 0.129306 0.139138 0.144244 0.143750 0.139838 0.143078 0.132037 0.112293 0.115004 0.194227 0.140684 0.149426 0.122908 0.122908 -0.00000 -1.0100 -0.2726 -2.0096 2.2656 -119.6212 -119.4580 -125.5552 0.3266 3.1395 3.6724 1.9236 2.0868 -4.0104 0.3266 3.1395 3.6724 1.5376 -10.4184 0.2503 -4.3999 -8.0204 12.8038 -6.9443 -4.9544 4.0996 13.0904 -6631.7954 -1870.3468 -723.8292 -55.3818 67.0035 -1.8520 19.8103 -0.6878 2.8775 -1433.2426 -1311.0785 -421.8694 69.7637 -12.1994 10.6457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction cinmethylin CONF105 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.298001 RMSD=3.226e-09 Dipole=0.3916837,0.2804495,0.7499652 Quadrupole=1.4242598,-0.2804803,-1.1437795,0.8715495,3.0243265,-2.8317863 PG=C01 [X(C18H26O2)] 0 2.0968899353 -0.0915380586 -1.1035151053 0 -0.2619192908 -0.8616631522 0.5117148797 0 2.517520809 0.9699054412 -0.2189655947 0 2.0442170036 -1.1636007385 -0.1395782368 0 1.0697504422 -0.5923748465 0.9223832026 0 1.4264760685 0.9203451932 0.8826747606 0 3.823983798 0.3838028574 0.3754201699 0 3.4738407309 -1.1255645784 0.4611005346 0 2.6706193755 2.2759643187 -0.9970226263 0 1.6330347186 -2.461653991 -0.7911588707 0 1.4007368486 2.6564135258 -1.7700996257 0 3.1256677062 3.4191750377 -0.0786153481 0 -1.2590376104 -0.4829130617 1.4557182154 0 -2.6178077159 -0.7085589072 0.8457962439 0 -3.0443763661 0.0592989553 -0.2563841426 0 -3.4561707489 -1.6938225233 1.3687992865 0 -4.3086983682 -0.1941225349 -0.7939815442 0 -2.1630970642 1.1309936383 -0.8506026825 0 -4.7177895658 -1.9317864544 0.8254680696 0 -5.1433446467 -1.1773688349 -0.263018434 0 1.2427969742 -1.044620809 1.9087645233 0 0.5485231554 1.4875177282 0.5758927188 0 1.7744969296 1.3117004499 1.8398876686 0 4.0796534055 0.8241506918 1.3408181434 0 4.6557877757 0.5617263304 -0.3096351202 0 4.1428469424 -1.7260608523 -0.1575489302 0 3.5096163585 -1.5244808976 1.4776270975 0 3.4629930613 2.0897380959 -1.7327618677 0 0.6361300386 -2.3735510627 -1.2211103465 0 2.3465482162 -2.7228837576 -1.5759839677 0 1.6188390168 -3.2656228278 -0.0501457167 0 1.0591549054 1.8272914063 -2.3911090892 0 0.5860036675 2.933606267 -1.0945539519 0 1.5966009779 3.5176965265 -2.4151832594 0 2.368235613 3.6359895862 0.6815071734 0 3.283017135 4.3334340668 -0.6569931689 0 4.0616095424 3.1840806279 0.4348370956 0 -1.1379176293 0.5747352367 1.7327140116 0 -1.1473736813 -1.0748007094 2.3754747573 0 -3.1141289227 -2.2860241424 2.2117044439 0 -4.6461833321 0.3901817204 -1.6440645705 0 -1.2168601083 0.7117031278 -1.1973876546 0 -2.6573287193 1.6272022756 -1.6877358324 0 -1.9199988727 1.8987694081 -0.1075531317 0 -5.3557609325 -2.7011967973 1.2452744086 0 -6.1201150318 -1.3511462226 -0.7008987282 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0969,-.0915,-1.1035;-.2619,-.8617,.5117;2.5175,.9699,-.219;2.0442,-1.1636,-.1396;1.0697,-.5924,.9224;1.4265,.9203,.8827;3.824,.3838,.3754;3.4738,-1.1256,.4611;2.6706,2.276,-.997;1.633,-2.4617,-.7912;1.4007,2.6564,-1.7701;3.1257,3.4192,-.0786;-1.259,-.4829,1.4557;-2.6178,-.7086,.8458;-3.0444,.0593,-.2564;-3.4562,-1.6938,1.3688;-4.3087,-.1941,-.794;-2.1631,1.131,-.8506;-4.7178,-1.9318,.8255;-5.1433,-1.1774,-.263;1.2428,-1.0446,1.9088;.5485,1.4875,.5759;1.7745,1.3117,1.8399;4.0797,.8242,1.3408;4.6558,.5617,-.3096;4.1428,-1.7261,-.1575;3.5096,-1.5245,1.4776;3.463,2.0897,-1.7328;.6361,-2.3736,-1.2211;2.3465,-2.7229,-1.576;1.6188,-3.2656,-.0501;1.0592,1.8273,-2.3911;.586,2.9336,-1.0946;1.5966,3.5177,-2.4152;2.3682,3.636,.6815;3.283,4.3334,-.657;4.0616,3.1841,.4348;-1.1379,.5747,1.7327;-1.1474,-1.0748,2.3755;-3.1141,-2.286,2.2117;-4.6462,.3902,-1.6441;-1.2169,.7117,-1.1974;-2.6573,1.6272,-1.6877;-1.92,1.8988,-.1076;-5.3558,-2.7012,1.2453;-6.1201,-1.3511,-.7009; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum cinmethylin CONF105 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1653.5023230800 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513894877 0.000000 2.960750 0.000000 1.444306 3.407906 0.000000 1.442660 2.415287 2.186817 0.000000 2.325966 1.419334 2.416492 1.550370 0.000000 2.327727 2.482709 1.551272 2.401965 1.554719 0.000000 2.322940 4.273683 1.550373 2.413970 2.972859 2.508631 0.000000 2.326634 3.745412 2.401673 1.551156 2.505339 2.924923 1.551816 0.000000 2.438355 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6.717373 5.854401 6.534423 7.080484 2.985228 4.912214 4.954629 4.971583 4.892749 2.958446 2.990101 5.908637 1.769934 1.775474 0.000000 2.533120 4.171583 2.753207 3.871069 4.102941 3.416890 4.169127 4.762895 2.177522 4.613484 1.090768 3.486000 5.050658 5.516171 4.951951 6.850060 5.954056 3.638805 7.605927 7.213027 5.174023 3.029734 4.321907 4.904792 4.343956 5.208096 5.675056 2.506140 4.381201 4.798531 5.633039 0.000000 3.381472 4.207510 2.890248 4.452580 4.090793 2.944325 4.375710 5.218863 2.188065 5.504285 1.094069 2.778093 4.645500 5.224436 4.705723 6.619696 5.816454 3.296434 7.449077 7.100493 5.027682 2.209744 3.557252 4.752518 4.775464 5.936464 5.919305 3.065370 5.308903 5.943666 6.370870 1.768858 0.000000 3.872639 5.585662 3.487507 5.224297 5.320677 4.201315 4.750788 5.775544 2.169469 6.196081 1.093757 2.794155 6.256471 6.801210 6.177346 8.185900 7.160898 4.720126 8.948196 8.491308 6.295748 3.763858 4.796217 5.246740 4.746548 6.251182 6.651102 2.447077 6.087291 6.341255 7.183823 1.773950 1.762535 0.000000 4.141786 5.213005 2.818003 4.880086 4.429803 2.881337 3.576256 4.893193 2.181414 6.315894 2.811761 1.094759 5.542732 6.615340 6.555053 7.924833 7.837619 5.399569 9.012913 8.971309 4.967986 2.817524 2.663962 3.357094 3.958074 5.710065 5.344812 3.068889 6.537180 6.747741 6.980628 3.798164 2.612295 3.193572 0.000000 4.602897 6.396991 3.477237 5.658598 5.626417 4.179294 4.118022 5.575591 2.173438 6.993830 2.755791 1.093229 6.949173 7.905682 7.646217 9.265436 8.840344 6.320860 10.269547 10.076097 6.298340 4.134816 4.200110 4.115938 4.028764 6.140540 6.238840 2.494763 7.232419 7.177265 7.802783 3.772727 3.069993 2.569175 1.764890 0.000000 4.117806 5.921727 2.777452 4.827231 4.842576 3.502711 2.810970 4.349621 2.193114 6.267006 3.495772 1.093110 6.542043 7.741844 7.793400 9.010175 9.109572 6.679408 10.168704 10.209820 5.291510 3.903844 3.272745 2.527923 2.789987 4.946414 4.854138 2.500882 6.735231 6.471249 6.913828 4.340689 3.805471 3.782880 1.769910 1.766158 0.000000 4.353400 2.078810 4.162625 4.080842 2.625372 2.723624 5.147734 5.077040 4.985037 4.823668 4.800818 5.435983 1.100008 2.150242 2.802993 3.263907 4.126643 2.834421 4.463320 4.805857 2.884633 2.239529 3.006121 5.238209 6.143157 6.062444 5.106011 5.955933 4.534834 5.827802 5.052390 4.837555 4.065664 5.774397 4.771732 6.275602 5.960558 0.000000 4.857512 2.074381 4.933903 4.064435 2.694411 3.582424 5.553570 5.002302 6.097412 4.436395 6.131934 6.669127 1.099433 2.153190 3.436784 2.593671 4.562348 4.037920 3.985576 4.789567 2.435497 3.560904 3.810455 5.656708 6.600357 5.901422 4.764021 6.938832 4.219368 5.526092 4.281970 6.000936 5.577905 7.181283 6.117236 7.620579 7.002689 1.770367 0.000000 6.554477 3.613014 6.944402 5.779005 4.694214 5.715262 7.657501 6.914667 8.035607 5.619929 7.788868 8.759562 2.695197 2.144863 3.405417 1.085442 3.851908 4.685957 2.149154 3.386899 4.540447 5.507315 6.081162 7.885565 8.650921 7.654451 6.707669 8.829759 5.084911 6.660062 5.336344 7.451279 7.201866 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0.000000 8.322733 6.002373 8.957025 8.185754 7.409787 8.038558 10.151533 9.666701 9.514233 7.832797 8.588768 10.422461 5.388404 3.882182 3.412787 3.390822 2.151418 4.673481 2.152546 1.084444 7.817722 7.359276 8.710410 10.627126 10.951358 10.284171 9.874601 10.234275 6.852939 8.621591 7.998757 8.031264 7.967816 9.283970 9.941563 10.987960 11.203825 5.869734 5.853939 4.288730 2.468655 5.342636 4.672825 5.343687 2.488868 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0062,-.3536,1.1322;.5895,-.8796,-.1915;-2.6434,.1887,-.0451;-1.5777,-1.6157,.58;-.7287,-1.1622,-.6354;-1.5032,.1055,-1.0937;-3.68,-.9152,-.3775;-2.9093,-2.1968,.0366;-3.2204,1.571,.2564;-.8646,-2.4493,1.6168;-2.1737,2.5375,.8266;-3.9112,2.1657,-.9792;1.506,-.554,-1.2321;2.8225,-.1593,-.6156;2.9281,1.0151,.1565;3.9438,-.9691,-.8006;4.1678,1.3336,.7164;1.7359,1.9131,.3808;5.176,-.6356,-.2404;5.2855,.5219,.5233;-.6907,-1.9408,-1.4099;-.8489,.9729,-1.0155;-1.8748,.0433,-2.1177;-3.9766,-.909,-1.4278;-4.5774,-.7763,.2294;-3.4245,-2.7314,.8364;-2.7529,-2.897,-.7875;-3.9803,1.4107,1.0314;.0305,-1.9375,1.968;-1.5314,-2.6379,2.4612;-.566,-3.4091,1.1863;-1.6582,2.0949,1.68;-1.4228,2.8057,.0774;-2.6548,3.4642,1.1522;-3.1915,2.3353,-1.7866;-4.3656,3.1296,-.7352;-4.6998,1.5124,-1.3616;1.1101,.2707,-1.8429;1.6374,-1.4184,-1.8987;3.8493,-1.8763,-1.389;4.2597,2.2347,1.3143;.9248,1.3715,.8708;2.0036,2.7769,.992;1.3413,2.2897,-.5695;6.0365,-1.2766,-.3952;6.2353,.7951,.9698; 0.6556082 0.1929636 0.1676544 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= 596 RedAO= T EigKep= 1.07D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 4.93D-07 NBFU= 595 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.298000994838 -852.298000995 1 8.484279084386e+02 -5.288992644216e+03 1.934815801190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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 5.2138 237.80 0.0028 0.000 73 77 0.10795 74 76 0.35678 74 77 0.26020 75 76 -0.36933 75 77 0.37854 -852.106396345 2 Singlet-A 5.7440 215.85 0.0190 0.000 72 76 0.13924 73 76 -0.24661 74 76 0.37329 74 77 -0.18587 75 76 0.41574 75 77 0.25537 3 Singlet-A 5.8526 211.85 0.0091 0.000 72 76 -0.23524 73 76 0.54893 74 77 -0.17306 75 76 0.20680 75 77 0.24630 4 Singlet-A 5.9296 209.09 0.0037 0.000 75 78 0.59481 75 79 -0.18154 75 80 -0.30465 5 Singlet-A 6.0638 204.46 0.0073 0.000 72 77 -0.22929 73 77 0.58796 74 77 -0.28117 6 Singlet-A 6.1104 202.91 0.0111 0.000 73 78 -0.34933 74 78 0.45558 74 79 -0.13691 74 80 -0.12578 75 78 0.10045 75 80 0.27428 75 81 -0.10838 7 Singlet-A 6.1697 200.96 0.0088 0.000 74 78 -0.26587 75 78 0.30071 75 79 0.32264 75 80 0.33315 75 81 -0.19569 75 82 0.20101 8 Singlet-A 6.2089 199.69 0.0204 0.000 72 76 0.18297 73 78 0.47834 73 79 -0.10140 74 78 0.24801 74 79 -0.16064 74 80 -0.28459 75 79 0.10826 9 Singlet-A 6.2478 198.45 0.0017 0.000 73 78 -0.13910 75 79 0.48609 75 80 -0.38694 75 82 0.17319 75 83 -0.16166 10 Singlet-A 6.2659 197.87 0.0031 0.000 72 76 0.60290 73 76 0.26454 73 78 -0.19085 PT29961.600S Sat Sep 7 03:50:05 2024 -19.12604 -19.11613 -10.22475 -10.22455 -10.22424 -10.22351 -10.18278 -10.17896 -10.17663 -10.17380 -10.17307 -10.17136 -10.17018 -10.17010 -10.16930 -10.16917 -10.16256 -10.16069 -10.15398 -10.15304 -1.05527 -1.03320 -0.86221 -0.81605 -0.80266 -0.77750 -0.76681 -0.75557 -0.74400 -0.69518 -0.68600 -0.67750 -0.66854 -0.61218 -0.60446 -0.60083 -0.57584 -0.56000 -0.54659 -0.51168 -0.50459 -0.49470 -0.48698 -0.47954 -0.46043 -0.44918 -0.44903 -0.43836 -0.43203 -0.42037 -0.41519 -0.41411 -0.41101 -0.40755 -0.40171 -0.39390 -0.38485 -0.38203 -0.37515 -0.36911 -0.36128 -0.35582 -0.35286 -0.34536 -0.34223 -0.33717 -0.33505 -0.32997 -0.31969 -0.31142 -0.30471 -0.26988 -0.25811 -0.25257 -0.24374 -0.01678 -0.01082 -0.00500 0.00503 0.00807 0.01434 0.01722 0.02161 0.02823 0.03337 0.03733 0.03808 0.04148 0.05231 0.05324 0.05545 0.05844 0.06191 0.06611 0.06802 0.07405 0.07858 0.08070 0.08675 0.08726 0.09019 0.09247 0.09759 0.09861 0.10421 0.10749 0.10980 0.11354 0.11845 0.12172 0.12491 0.12676 0.12800 0.13515 0.13613 0.14140 0.14338 0.14550 0.14941 0.15232 0.15699 0.15928 0.16233 0.16355 0.16588 0.16911 0.17255 0.17453 0.17774 0.18237 0.18431 0.18568 0.18898 0.19023 0.19360 0.19881 0.20104 0.20483 0.20929 0.20981 0.21097 0.21280 0.21415 0.21490 0.21715 0.22274 0.22363 0.22518 0.22908 0.23164 0.23272 0.23543 0.23645 0.24150 0.24549 0.24838 0.25202 0.25453 0.25764 0.26223 0.26401 0.26476 0.26570 0.27409 0.27504 0.27687 0.27913 0.28414 0.28596 0.28964 0.29354 0.29571 0.30044 0.30484 0.30905 0.31066 0.31674 0.31988 0.32229 0.32475 0.33148 0.33245 0.34252 0.34501 0.34725 0.35729 0.35985 0.36587 0.37002 0.37801 0.37976 0.38468 0.38747 0.39645 0.39824 0.40476 0.41015 0.41302 0.41981 0.42530 0.42985 0.43607 0.44619 0.45329 0.46541 0.46945 0.48685 0.49266 0.50414 0.51879 0.52170 0.52408 0.53287 0.53791 0.54800 0.55023 0.55342 0.55869 0.56286 0.56942 0.57374 0.57563 0.58062 0.58591 0.59402 0.59541 0.60473 0.60836 0.61321 0.61970 0.62924 0.63347 0.63816 0.64302 0.64915 0.65455 0.65894 0.66548 0.66724 0.67291 0.67479 0.67758 0.68473 0.68671 0.68745 0.69255 0.70006 0.70390 0.70665 0.70802 0.71609 0.71667 0.72025 0.72385 0.72706 0.72858 0.73292 0.73629 0.74237 0.74723 0.75134 0.75601 0.76818 0.77055 0.77964 0.78091 0.78443 0.79490 0.80430 0.81131 0.81564 0.82116 0.82662 0.83290 0.84184 0.85054 0.85577 0.86219 0.87332 0.87993 0.88735 0.91797 0.92426 0.93163 0.94389 0.95531 0.95888 0.96398 0.97616 0.98990 0.99147 1.00901 1.01508 1.02201 1.03481 1.04387 1.05314 1.06863 1.07680 1.08561 1.10651 1.11045 1.12460 1.13194 1.14800 1.15824 1.16215 1.17777 1.19114 1.21214 1.21992 1.24171 1.24969 1.25197 1.28400 1.28993 1.32309 1.32992 1.33192 1.34224 1.37290 1.38668 1.39887 1.42006 1.43179 1.43942 1.45624 1.45828 1.46707 1.47275 1.47733 1.47877 1.48990 1.49436 1.50403 1.50432 1.50691 1.51879 1.52192 1.52674 1.53407 1.54107 1.54979 1.55264 1.55969 1.56900 1.57295 1.57777 1.58070 1.58290 1.58820 1.60070 1.60399 1.60591 1.61649 1.62312 1.63412 1.64219 1.64482 1.64952 1.66416 1.66790 1.66994 1.67713 1.68137 1.70263 1.70518 1.71355 1.71842 1.72302 1.72841 1.73747 1.74608 1.75014 1.75292 1.75983 1.76164 1.77343 1.78716 1.79028 1.79154 1.80543 1.80795 1.81919 1.82483 1.83654 1.83968 1.84301 1.85642 1.86278 1.87834 1.88320 1.89857 1.90147 1.90632 1.91378 1.92722 1.93443 1.93667 1.93985 1.94923 1.95491 1.97008 1.97428 1.98098 1.99177 2.00691 2.02392 2.03903 2.05045 2.05284 2.06226 2.07067 2.07839 2.08972 2.09623 2.11931 2.12513 2.13038 2.14666 2.15149 2.15569 2.15935 2.17222 2.17691 2.19368 2.21171 2.22570 2.24268 2.25623 2.26778 2.28173 2.29524 2.30288 2.31542 2.32500 2.33947 2.35586 2.37892 2.38518 2.38802 2.39422 2.40361 2.40970 2.41838 2.43313 2.45981 2.47198 2.48233 2.48308 2.49880 2.50280 2.51625 2.51946 2.52336 2.53380 2.53509 2.54230 2.55268 2.55765 2.56265 2.57360 2.58720 2.59249 2.60691 2.63278 2.63561 2.64920 2.65797 2.66338 2.66608 2.67856 2.68534 2.68978 2.69892 2.70912 2.71358 2.73019 2.73208 2.73473 2.73998 2.74152 2.75558 2.76426 2.76928 2.78067 2.78558 2.79493 2.82381 2.82904 2.83124 2.83565 2.85736 2.86150 2.88408 2.89409 2.89627 2.91535 2.92951 2.93625 2.94293 2.95639 2.96124 2.97743 2.98405 2.99118 3.01576 3.02897 3.03823 3.05304 3.06848 3.09703 3.09999 3.12437 3.12740 3.14265 3.16554 3.17699 3.18601 3.20346 3.23078 3.24027 3.26262 3.27299 3.29171 3.30705 3.32121 3.34911 3.37267 3.38266 3.40344 3.42986 3.46077 3.54269 3.56521 3.59461 3.64132 3.66288 3.70283 3.73225 3.78144 3.80544 3.80800 3.81260 3.83451 3.84653 3.84991 3.85097 3.85834 3.89348 3.96847 4.04136 4.05025 4.05334 4.08237 4.10168 4.13473 4.16922 4.17940 4.19035 4.23483 4.29560 4.30679 4.32218 4.32951 4.39488 4.43777 4.48473 4.86119 5.20900 5.25979 5.45618 5.53244 5.67425 5.77084 23.59173 23.77958 23.82399 23.84591 23.88300 23.91546 23.93600 23.94861 23.96997 23.97778 23.98126 23.99497 24.00797 24.01499 24.03716 24.08847 24.10276 24.19525 49.99870 50.02945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 H 0.014260 0.054760 -0.168667 -0.013162 -0.330521 -0.546095 -0.273452 -0.607564 0.566671 -0.032112 -0.609257 -0.560680 -0.788600 0.424691 0.847712 -0.150934 -0.363079 -0.727809 -0.362638 -0.094967 0.124520 0.135478 0.163128 0.148072 0.152723 0.147222 0.141841 0.138929 0.176287 0.147422 0.145704 0.171277 0.129306 0.139138 0.144244 0.143750 0.139838 0.143078 0.132037 0.112293 0.115004 0.194227 0.140684 0.149426 0.122908 0.122908 -0.00000 -1.0100 -0.2726 -2.0096 2.2656 -119.6212 -119.4580 -125.5552 0.3266 3.1395 3.6724 1.9236 2.0868 -4.0104 0.3266 3.1395 3.6724 1.5376 -10.4184 0.2503 -4.3999 -8.0204 12.8038 -6.9443 -4.9544 4.0996 13.0904 -6631.7954 -1870.3468 -723.8292 -55.3818 67.0035 -1.8520 19.8103 -0.6878 2.8775 -1433.2426 -1311.0785 -421.8694 69.7637 -12.1994 10.6457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum cinmethylin CONF105gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.298001 RMSD=4.394e-09 PG=C01 [X(C18H26O2)] 0 2.0968899353 -0.0915380586 -1.1035151053 0 -0.2619192908 -0.8616631522 0.5117148797 0 2.517520809 0.9699054412 -0.2189655947 0 2.0442170036 -1.1636007385 -0.1395782368 0 1.0697504422 -0.5923748465 0.9223832026 0 1.4264760685 0.9203451932 0.8826747606 0 3.823983798 0.3838028574 0.3754201699 0 3.4738407309 -1.1255645784 0.4611005346 0 2.6706193755 2.2759643187 -0.9970226263 0 1.6330347186 -2.461653991 -0.7911588707 0 1.4007368486 2.6564135258 -1.7700996257 0 3.1256677062 3.4191750377 -0.0786153481 0 -1.2590376104 -0.4829130617 1.4557182154 0 -2.6178077159 -0.7085589072 0.8457962439 0 -3.0443763661 0.0592989553 -0.2563841426 0 -3.4561707489 -1.6938225233 1.3687992865 0 -4.3086983682 -0.1941225349 -0.7939815442 0 -2.1630970642 1.1309936383 -0.8506026825 0 -4.7177895658 -1.9317864544 0.8254680696 0 -5.1433446467 -1.1773688349 -0.263018434 0 1.2427969742 -1.044620809 1.9087645233 0 0.5485231554 1.4875177282 0.5758927188 0 1.7744969296 1.3117004499 1.8398876686 0 4.0796534055 0.8241506918 1.3408181434 0 4.6557877757 0.5617263304 -0.3096351202 0 4.1428469424 -1.7260608523 -0.1575489302 0 3.5096163585 -1.5244808976 1.4776270975 0 3.4629930613 2.0897380959 -1.7327618677 0 0.6361300386 -2.3735510627 -1.2211103465 0 2.3465482162 -2.7228837576 -1.5759839677 0 1.6188390168 -3.2656228278 -0.0501457167 0 1.0591549054 1.8272914063 -2.3911090892 0 0.5860036675 2.933606267 -1.0945539519 0 1.5966009779 3.5176965265 -2.4151832594 0 2.368235613 3.6359895862 0.6815071734 0 3.283017135 4.3334340668 -0.6569931689 0 4.0616095424 3.1840806279 0.4348370956 0 -1.1379176293 0.5747352367 1.7327140116 0 -1.1473736813 -1.0748007094 2.3754747573 0 -3.1141289227 -2.2860241424 2.2117044439 0 -4.6461833321 0.3901817204 -1.6440645705 0 -1.2168601083 0.7117031278 -1.1973876546 0 -2.6573287193 1.6272022756 -1.6877358324 0 -1.9199988727 1.8987694081 -0.1075531317 0 -5.3557609325 -2.7011967973 1.2452744086 0 -6.1201150318 -1.3511462226 -0.7008987282 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0969,-.0915,-1.1035;-.2619,-.8617,.5117;2.5175,.9699,-.219;2.0442,-1.1636,-.1396;1.0697,-.5924,.9224;1.4265,.9203,.8827;3.824,.3838,.3754;3.4738,-1.1256,.4611;2.6706,2.276,-.997;1.633,-2.4617,-.7912;1.4007,2.6564,-1.7701;3.1257,3.4192,-.0786;-1.259,-.4829,1.4557;-2.6178,-.7086,.8458;-3.0444,.0593,-.2564;-3.4562,-1.6938,1.3688;-4.3087,-.1941,-.794;-2.1631,1.131,-.8506;-4.7178,-1.9318,.8255;-5.1433,-1.1774,-.263;1.2428,-1.0446,1.9088;.5485,1.4875,.5759;1.7745,1.3117,1.8399;4.0797,.8242,1.3408;4.6558,.5617,-.3096;4.1428,-1.7261,-.1575;3.5096,-1.5245,1.4776;3.463,2.0897,-1.7328;.6361,-2.3736,-1.2211;2.3465,-2.7229,-1.576;1.6188,-3.2656,-.0501;1.0592,1.8273,-2.3911;.586,2.9336,-1.0946;1.5966,3.5177,-2.4152;2.3682,3.636,.6815;3.283,4.3334,-.657;4.0616,3.1841,.4348;-1.1379,.5747,1.7327;-1.1474,-1.0748,2.3755;-3.1141,-2.286,2.2117;-4.6462,.3902,-1.6441;-1.2169,.7117,-1.1974;-2.6573,1.6272,-1.6877;-1.92,1.8988,-.1076;-5.3558,-2.7012,1.2453;-6.1201,-1.3511,-.7009; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point cinmethylin CONF105 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1134 A 1014 A 1014 1446 1134 75 75 1653.5023230800 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513894877 0.000000 2.960750 0.000000 1.444306 3.407906 0.000000 1.442660 2.415287 2.186817 0.000000 2.325966 1.419334 2.416492 1.550370 0.000000 2.327727 2.482709 1.551272 2.401965 1.554719 0.000000 2.322940 4.273683 1.550373 2.413970 2.972859 2.508631 0.000000 2.326634 3.745412 2.401673 1.551156 2.505339 2.924923 1.551816 0.000000 2.438355 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6.717373 5.854401 6.534423 7.080484 2.985228 4.912214 4.954629 4.971583 4.892749 2.958446 2.990101 5.908637 1.769934 1.775474 0.000000 2.533120 4.171583 2.753207 3.871069 4.102941 3.416890 4.169127 4.762895 2.177522 4.613484 1.090768 3.486000 5.050658 5.516171 4.951951 6.850060 5.954056 3.638805 7.605927 7.213027 5.174023 3.029734 4.321907 4.904792 4.343956 5.208096 5.675056 2.506140 4.381201 4.798531 5.633039 0.000000 3.381472 4.207510 2.890248 4.452580 4.090793 2.944325 4.375710 5.218863 2.188065 5.504285 1.094069 2.778093 4.645500 5.224436 4.705723 6.619696 5.816454 3.296434 7.449077 7.100493 5.027682 2.209744 3.557252 4.752518 4.775464 5.936464 5.919305 3.065370 5.308903 5.943666 6.370870 1.768858 0.000000 3.872639 5.585662 3.487507 5.224297 5.320677 4.201315 4.750788 5.775544 2.169469 6.196081 1.093757 2.794155 6.256471 6.801210 6.177346 8.185900 7.160898 4.720126 8.948196 8.491308 6.295748 3.763858 4.796217 5.246740 4.746548 6.251182 6.651102 2.447077 6.087291 6.341255 7.183823 1.773950 1.762535 0.000000 4.141786 5.213005 2.818003 4.880086 4.429803 2.881337 3.576256 4.893193 2.181414 6.315894 2.811761 1.094759 5.542732 6.615340 6.555053 7.924833 7.837619 5.399569 9.012913 8.971309 4.967986 2.817524 2.663962 3.357094 3.958074 5.710065 5.344812 3.068889 6.537180 6.747741 6.980628 3.798164 2.612295 3.193572 0.000000 4.602897 6.396991 3.477237 5.658598 5.626417 4.179294 4.118022 5.575591 2.173438 6.993830 2.755791 1.093229 6.949173 7.905682 7.646217 9.265436 8.840344 6.320860 10.269547 10.076097 6.298340 4.134816 4.200110 4.115938 4.028764 6.140540 6.238840 2.494763 7.232419 7.177265 7.802783 3.772727 3.069993 2.569175 1.764890 0.000000 4.117806 5.921727 2.777452 4.827231 4.842576 3.502711 2.810970 4.349621 2.193114 6.267006 3.495772 1.093110 6.542043 7.741844 7.793400 9.010175 9.109572 6.679408 10.168704 10.209820 5.291510 3.903844 3.272745 2.527923 2.789987 4.946414 4.854138 2.500882 6.735231 6.471249 6.913828 4.340689 3.805471 3.782880 1.769910 1.766158 0.000000 4.353400 2.078810 4.162625 4.080842 2.625372 2.723624 5.147734 5.077040 4.985037 4.823668 4.800818 5.435983 1.100008 2.150242 2.802993 3.263907 4.126643 2.834421 4.463320 4.805857 2.884633 2.239529 3.006121 5.238209 6.143157 6.062444 5.106011 5.955933 4.534834 5.827802 5.052390 4.837555 4.065664 5.774397 4.771732 6.275602 5.960558 0.000000 4.857512 2.074381 4.933903 4.064435 2.694411 3.582424 5.553570 5.002302 6.097412 4.436395 6.131934 6.669127 1.099433 2.153190 3.436784 2.593671 4.562348 4.037920 3.985576 4.789567 2.435497 3.560904 3.810455 5.656708 6.600357 5.901422 4.764021 6.938832 4.219368 5.526092 4.281970 6.000936 5.577905 7.181283 6.117236 7.620579 7.002689 1.770367 0.000000 6.554477 3.613014 6.944402 5.779005 4.694214 5.715262 7.657501 6.914667 8.035607 5.619929 7.788868 8.759562 2.695197 2.144863 3.405417 1.085442 3.851908 4.685957 2.149154 3.386899 4.540447 5.507315 6.081162 7.885565 8.650921 7.654451 6.707669 8.829759 5.084911 6.660062 5.336344 7.451279 7.201866 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0.000000 8.322733 6.002373 8.957025 8.185754 7.409787 8.038558 10.151533 9.666701 9.514233 7.832797 8.588768 10.422461 5.388404 3.882182 3.412787 3.390822 2.151418 4.673481 2.152546 1.084444 7.817722 7.359276 8.710410 10.627126 10.951358 10.284171 9.874601 10.234275 6.852939 8.621591 7.998757 8.031264 7.967816 9.283970 9.941563 10.987960 11.203825 5.869734 5.853939 4.288730 2.468655 5.342636 4.672825 5.343687 2.488868 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0062,-.3536,1.1322;.5895,-.8796,-.1915;-2.6434,.1887,-.0451;-1.5777,-1.6157,.58;-.7287,-1.1622,-.6354;-1.5032,.1055,-1.0937;-3.68,-.9152,-.3775;-2.9093,-2.1968,.0366;-3.2204,1.571,.2564;-.8646,-2.4493,1.6168;-2.1737,2.5375,.8266;-3.9112,2.1657,-.9792;1.506,-.554,-1.2321;2.8225,-.1593,-.6156;2.9281,1.0151,.1565;3.9438,-.9691,-.8006;4.1678,1.3336,.7164;1.7359,1.9131,.3808;5.176,-.6356,-.2404;5.2855,.5219,.5233;-.6907,-1.9408,-1.4099;-.8489,.9729,-1.0155;-1.8748,.0433,-2.1177;-3.9766,-.909,-1.4278;-4.5774,-.7763,.2294;-3.4245,-2.7314,.8364;-2.7529,-2.897,-.7875;-3.9803,1.4107,1.0314;.0305,-1.9375,1.968;-1.5314,-2.6379,2.4612;-.566,-3.4091,1.1863;-1.6582,2.0949,1.68;-1.4228,2.8057,.0774;-2.6548,3.4642,1.1522;-3.1915,2.3353,-1.7866;-4.3656,3.1296,-.7352;-4.6998,1.5124,-1.3616;1.1101,.2707,-1.8429;1.6374,-1.4184,-1.8987;3.8493,-1.8763,-1.389;4.2597,2.2347,1.3143;.9248,1.3715,.8708;2.0036,2.7769,.992;1.3413,2.2897,-.5695;6.0365,-1.2766,-.3952;6.2353,.7951,.9698; 0.6556082 0.1929636 0.1676544 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= 1014 RedAO= T EigKep= 1.16D-06 NBF= 1014 NBsUse= 1011 1.00D-06 EigRej= 8.03D-07 NBFU= 1011 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= 1131 1131 1131 1131 1131 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.304496852277 -852.353378687099 -0.048881834821 -852.353370042436 0.000008644663 -852.353589524985 -0.000219482549 -852.353605071770 -0.000015546785 -852.353606380962 -0.000001309191 -852.353606587131 -0.000000206170 -852.353606606185 -0.000000019054 -852.353606606710 -0.000000000525 -852.353606606909 -0.000000000198 -852.353606606940 -0.000000000031 -852.353606607 11 8.482116075296e+02 -5.289011605287e+03 1.934995457559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412985838 LenY= 1411698748 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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1.77927 1.78549 1.79513 1.80509 1.81195 1.82817 1.83194 1.84380 1.85999 1.86365 1.87303 1.87892 1.88650 1.89170 1.90395 1.91590 1.92783 1.93257 1.94765 1.95502 1.97178 1.97421 1.98043 1.98868 1.99500 1.99975 2.01755 2.02074 2.02638 2.02741 2.03887 2.05224 2.05551 2.05850 2.06616 2.07761 2.08455 2.08840 2.09475 2.10268 2.11222 2.11363 2.12427 2.12942 2.13211 2.15486 2.16127 2.17307 2.17882 2.18613 2.18817 2.19571 2.20683 2.21060 2.23644 2.24336 2.25416 2.27033 2.27401 2.28336 2.29965 2.31521 2.32392 2.33331 2.34401 2.36521 2.37492 2.37983 2.39920 2.40562 2.41631 2.42119 2.42582 2.43798 2.45308 2.46423 2.46803 2.48063 2.49410 2.50112 2.51196 2.52326 2.52569 2.53387 2.54899 2.55499 2.58513 2.60207 2.63203 2.63789 2.65586 2.66566 2.70497 2.72760 2.73647 2.75185 2.76751 2.77288 2.78342 2.79213 2.79788 2.80322 2.81575 2.82416 2.82905 2.84040 2.85446 2.86182 2.86578 2.87379 2.87944 2.88341 2.88997 2.89772 2.89885 2.90447 2.91202 2.91857 2.92438 2.93286 2.93991 2.94705 2.95416 2.96891 2.97725 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4.05029 4.05514 4.06151 4.06792 4.07080 4.08203 4.11064 4.11423 4.12198 4.12625 4.13903 4.14515 4.16745 4.18468 4.19118 4.19834 4.20488 4.22897 4.23846 4.26941 4.29507 4.29992 4.30962 4.31449 4.31756 4.32024 4.32289 4.33080 4.34450 4.35541 4.36123 4.36200 4.37238 4.37432 4.37950 4.38578 4.39076 4.39757 4.40258 4.41298 4.42118 4.42546 4.44080 4.44388 4.44628 4.45742 4.45966 4.46929 4.47817 4.48143 4.48219 4.49990 4.50566 4.50930 4.52001 4.53290 4.54294 4.54915 4.55392 4.55697 4.56936 4.57789 4.58577 4.59293 4.60126 4.61136 4.61583 4.62851 4.64563 4.65238 4.67036 4.67409 4.67561 4.68533 4.69459 4.69955 4.71667 4.71994 4.73209 4.74267 4.74813 4.76601 4.77426 4.78218 4.79822 4.80502 4.81599 4.83710 4.84389 4.84820 4.85499 4.87277 4.88831 4.89795 4.90958 4.91435 4.93506 4.96101 4.98903 5.00818 5.02048 5.03151 5.08648 5.11917 5.19595 5.22254 5.29722 5.30956 5.32856 5.34381 5.36637 5.39977 5.45851 5.46675 5.48901 5.51018 5.53599 5.56843 5.59382 5.61908 5.66571 5.67250 5.69695 5.74559 5.75695 5.76887 5.77790 5.78548 5.80236 5.80587 5.81154 5.81724 5.83035 5.83761 5.84222 5.85310 5.85969 5.86301 5.88196 5.89143 5.91088 5.92565 5.95043 5.95180 5.95442 5.98655 6.00235 6.01948 6.06070 6.11254 6.19020 6.21604 6.27828 6.51579 6.55821 6.61445 6.62547 6.75492 7.09632 7.12521 7.14536 7.17815 7.18658 7.19224 7.21210 7.25632 7.26873 7.27867 7.30496 7.31338 7.31602 7.31977 7.32757 7.33663 7.34203 7.34510 7.35280 7.38952 7.40587 7.43880 7.45793 7.46244 7.46684 7.48492 7.48953 7.51676 7.52700 7.53757 7.55368 7.56559 7.57676 7.59651 7.60607 7.62567 7.63658 7.66447 7.69016 7.69472 7.71007 7.74247 7.75825 7.77190 7.78271 7.82044 7.83027 7.87931 7.88493 7.90176 7.91244 7.94219 7.94602 7.96151 7.96848 7.98557 7.99605 7.99897 8.03175 8.04832 8.09517 8.10929 8.12386 8.15723 8.17120 8.18092 8.21103 8.23714 8.24787 8.28845 8.31091 8.34055 8.37054 8.40742 8.42226 8.43803 8.44997 8.50508 8.51974 8.54607 8.58811 8.60354 8.68749 8.70692 8.77614 8.85219 8.90712 9.05632 9.17161 9.40558 14.53835 14.54284 14.58372 14.62097 14.66161 14.68428 14.96010 15.01670 15.18733 15.25709 23.98686 24.24513 24.36293 24.40955 24.42783 24.43630 24.44733 24.46758 24.47520 24.53789 24.53966 24.56654 24.74091 24.97149 24.99004 25.36576 25.41141 25.78834 50.33146 50.38662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 H -0.812359 -0.450109 0.316436 0.320591 0.320104 -0.581222 -0.117812 -0.143135 0.062267 -0.430573 -0.599930 -0.413671 -0.213778 0.570053 0.608160 -0.364203 -0.510827 -0.722875 -0.314963 -0.300933 0.120273 0.147953 0.154110 0.156352 0.129855 0.126388 0.142618 0.104821 0.166336 0.142927 0.146670 0.174844 0.156636 0.137812 0.153694 0.138066 0.148851 0.166213 0.113729 0.123812 0.120616 0.242015 0.127844 0.175041 0.131225 0.130080 -0.00000 -1.0016 -0.2600 -1.8972 2.1611 -119.8616 -119.5583 -125.3254 0.3408 2.9504 3.4579 1.7202 2.0235 -3.7437 0.3408 2.9504 3.4579 -0.8405 -10.5720 0.5253 -4.3799 -7.7506 12.4529 -7.0094 -4.7251 3.8733 12.3061 -6649.5985 -1871.1615 -723.4860 -52.7520 61.9425 -1.1979 18.7173 -1.7938 2.6896 -1434.9400 -1308.9411 -422.7191 66.6194 -12.2009 10.4914 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 ALCAMI 2024-09-07T00:00:00.000 0 Single Point cinmethylin CONF105 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.3536066 RMSD=3.368e-09 Dipole=0.3881543,0.2692195,0.7069417 Quadrupole=1.2970958,-0.2452006,-1.0518952,0.7700802,2.859527,-2.6671701 PG=C01 [X(C18H26O2)] 0 2.0968899353 -0.0915380586 -1.1035151053 0 -0.2619192908 -0.8616631522 0.5117148797 0 2.517520809 0.9699054412 -0.2189655947 0 2.0442170036 -1.1636007385 -0.1395782368 0 1.0697504422 -0.5923748465 0.9223832026 0 1.4264760685 0.9203451932 0.8826747606 0 3.823983798 0.3838028574 0.3754201699 0 3.4738407309 -1.1255645784 0.4611005346 0 2.6706193755 2.2759643187 -0.9970226263 0 1.6330347186 -2.461653991 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1.5966009779 3.5176965265 -2.4151832594 0 2.368235613 3.6359895862 0.6815071734 0 3.283017135 4.3334340668 -0.6569931689 0 4.0616095424 3.1840806279 0.4348370956 0 -1.1379176293 0.5747352367 1.7327140116 0 -1.1473736813 -1.0748007094 2.3754747573 0 -3.1141289227 -2.2860241424 2.2117044439 0 -4.6461833321 0.3901817204 -1.6440645705 0 -1.2168601083 0.7117031278 -1.1973876546 0 -2.6573287193 1.6272022756 -1.6877358324 0 -1.9199988727 1.8987694081 -0.1075531317 0 -5.3557609325 -2.7011967973 1.2452744086 0 -6.1201150318 -1.3511462226 -0.7008987282