Gaussian 16 GINC-DEPAZ12 APULGAR Optimization Tetramethrin_1R CONF171 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 89 89 678 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H25NO4)] C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 306.2075999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1285,.4004,.4776;1.661,.9256,2.011;-2.4629,2.4582,-.3533;-2.4834,-1.671,1.5613;-2.1441,.486,.8052;3.5762,.9712,-.4675;3.7348,-.3192,.2762;2.3546,.1279,-.1368;3.8405,2.2689,.255;3.9661,1.0129,-1.925;4.3314,-1.5286,-.3447;1.3892,.5315,.9066;5.6224,-1.8566,-.2838;-.8877,.7619,1.4056;6.1407,-3.1134,-.914;6.6506,-1.0188,.4134;-4.0292,.6205,-.5078;-4.035,-.5884,.053;-5.0697,1.1401,-1.4296;-5.0955,-1.6101,-.1326;-5.953,-.0153,-1.9062;-6.328,-.9563,-.7606;-2.8141,1.3509,-.0578;-2.822,-.728,.9031;3.9264,-.1986,1.339;1.9113,-.384,-.9845;3.2483,3.0813,-.1708;4.8925,2.5389,.1425;3.6216,2.2158,1.318;5.0383,1.1931,-2.0252;3.4423,1.8198,-2.4402;3.7454,.0821,-2.4461;3.6556,-2.1949,-.873;-.8258,1.8243,1.6427;-.7962,.183,2.3245;5.3518,-3.6802,-1.4068;6.6048,-3.7642,-.1688;6.9112,-2.8914,-1.6566;7.0985,-1.5661,1.2467;6.2461,-.0869,.8037;7.4683,-.7673,-.2664;-5.6668,1.8972,-.9108;-4.6062,1.6574,-2.2726;-4.7152,-2.4156,-.7692;-5.341,-2.0799,.8224;-6.8541,.3789,-2.3784;-5.4203,-.5799,-2.677;-7.0143,-1.7263,-1.1163;-6.8656,-.3931,.0078; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500896/Gau-1098552.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500896/" 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 Tetramethrin_1R CONF171 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 47 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3382 1.4228 1.2037 1.1987 1.1987 1.4195 1.3934 1.3939 1.4977 1.5208 1.5086 1.5094 1.5084 1.4846 1.0867 1.4777 1.0849 1.0919 1.0919 1.0866 1.0918 1.0913 1.0893 1.3335 1.0862 1.4984 1.4984 1.0903 1.09 1.0893 1.0928 1.0929 1.0929 1.0883 1.0927 1.3327 1.484 1.4874 1.4843 1.4878 1.5305 1.0949 1.0923 1.53 1.0949 1.0922 1.5292 1.091 1.0939 1.091 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 116.0352 124.531 124.7521 110.5016 118.998 118.4189 120.905 115.6455 113.1674 122.4643 114.1194 119.6478 113.3439 115.3756 121.792 114.8343 119.0396 116.6121 114.4297 110.9921 109.4026 113.0285 107.3659 107.9707 107.8772 110.2932 110.627 112.7005 107.8218 107.2253 107.9857 124.7763 116.9457 118.2724 122.6106 111.2475 126.141 121.4653 123.233 115.3008 107.8734 110.4213 110.7897 109.3682 109.1285 109.228 112.1037 111.0747 111.0542 107.8248 107.9924 106.5546 110.8478 112.9941 110.6525 107.9242 106.4302 107.7118 125.1647 108.7624 126.0728 125.0931 108.7878 126.1127 109.5009 109.277 110.3443 110.7869 111.2249 105.6395 109.4388 109.3233 110.3239 110.8298 111.2024 105.66 111.8856 109.7997 109.1495 110.1237 109.2447 106.4833 111.8942 109.8166 109.121 110.137 109.2612 106.4542 125.8161 128.1955 105.9869 125.8946 128.159 105.9391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 0.2859 179.9679 -176.7425 63.7926 -57.3549 -84.3822 35.7481 155.1814 89.7752 -150.0945 -30.6612 -4.105 176.3059 -178.9821 1.4289 4.5379 -176.3787 179.4012 -1.5154 -140.6181 6.6652 3.6114 150.8947 -0.6372 144.7505 -143.3882 1.9994 -151.621 90.0794 -30.1426 -81.2143 160.486 40.264 62.3789 -55.9207 -176.1427 -84.3433 156.4572 35.4533 -152.5252 88.2753 -32.7285 61.8698 -57.3297 -178.3335 135.3149 -8.5157 -6.1949 -150.0255 92.5582 -88.3205 164.881 -15.9977 -54.3505 124.7708 134.0222 -46.3095 -156.075 23.5933 -11.4931 168.1752 178.6598 -0.9787 -0.4508 179.9107 0.445 -120.2575 121.3479 -179.8894 59.408 -58.9865 117.3983 -3.89 -124.7628 -62.2607 176.451 55.5782 -1.0823 179.7892 178.9766 -0.1519 -13.7525 107.7617 -136.4989 166.1785 -72.3073 43.4321 179.6625 -0.7616 -0.278 179.298 -14.1492 107.408 -136.8126 164.8296 -73.6132 42.1662 -179.9335 1.0108 0.9491 -178.1065 43.6181 166.2123 -77.4128 -76.9819 45.6123 161.9871 165.8395 -71.5663 44.8086 44.0183 166.6473 -77.0196 -76.6262 46.0029 162.336 166.1569 -71.2141 45.119 -61.6235 175.93 59.3331 175.9669 53.5205 -63.0764 59.3522 -63.0943 -179.6911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 702 A 678 A 1064 702 2025.8938546724 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.50D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 8.93D-07 NBFU= 677 Berny optimization. local minimum Step number 32 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00187 0.00250 0.00302 0.00507 0.00643 0.00660 0.00739 0.00793 0.00989 0.01178 0.01238 0.01370 0.01390 0.01457 0.01529 0.01827 0.02133 0.02232 0.02381 0.02480 0.02569 0.02913 0.02981 0.03327 0.03454 0.04151 0.04339 0.04440 0.04565 0.04805 0.04911 0.05231 0.05304 0.05569 0.05621 0.05827 0.05839 0.05889 0.05928 0.06753 0.07064 0.07115 0.07196 0.07335 0.07416 0.07545 0.08196 0.08219 0.09195 0.09206 0.09217 0.09774 0.10071 0.11040 0.11357 0.12217 0.12545 0.13728 0.14429 0.15453 0.15885 0.15933 0.15982 0.16001 0.16003 0.16010 0.16013 0.16019 0.16048 0.16105 0.16231 0.16502 0.18627 0.18688 0.18989 0.19727 0.21791 0.22413 0.23050 0.24218 0.24365 0.24513 0.24642 0.24827 0.24994 0.24998 0.25033 0.25383 0.26092 0.27419 0.28242 0.28652 0.28820 0.28950 0.30082 0.31391 0.31749 0.32123 0.32586 0.33051 0.33210 0.33280 0.33861 0.34165 0.34252 0.34275 0.34360 0.34408 0.34482 0.34493 0.34521 0.34536 0.34548 0.34557 0.34596 0.34620 0.34665 0.34697 0.34707 0.34795 0.34847 0.34860 0.34896 0.34957 0.35182 0.35194 0.35278 0.35391 0.35691 0.35947 0.36713 0.43011 0.45252 0.45516 0.54676 0.55898 0.64294 0.91818 1.05009 1.05466 -4.70114262e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56618 2.73369 2.28902 2.28136 2.28118 2.69309 2.66003 2.66042 2.85074 2.90874 2.86562 2.86683 2.87187 2.82153 2.05609 2.79374 2.04770 2.06886 2.06948 2.05860 2.06854 2.06763 2.06175 2.52891 2.05613 2.84702 2.84741 2.05797 2.05820 2.06347 2.07187 2.07213 2.07172 2.05974 2.07161 2.53344 2.81929 2.82652 2.81932 2.82650 2.91257 2.07388 2.06762 2.91257 2.07380 2.06759 2.90926 2.06537 2.07160 2.06539 2.07166 2.01158 2.17281 2.17394 1.92525 2.07184 2.07945 2.09431 2.01342 1.98368 2.15768 1.98135 2.08742 1.95933 2.01539 2.11539 2.00855 2.08238 2.04688 1.99218 1.93196 1.91044 1.95807 1.87904 1.88907 1.89315 1.92189 1.92511 1.95755 1.88379 1.87829 1.89508 2.18315 2.03043 2.06934 2.13778 1.93510 2.21030 2.12357 2.15022 2.00938 1.87845 1.91101 1.91084 1.91416 1.91432 1.93420 1.95556 1.93374 1.93263 1.88841 1.88993 1.86022 1.92704 1.96608 1.92894 1.88825 1.85935 1.89044 2.18274 1.90099 2.19944 2.18297 1.90105 2.19911 1.91459 1.90310 1.91974 1.93241 1.94699 1.84566 1.91513 1.90211 1.92030 1.93303 1.94659 1.84528 1.95138 1.91711 1.90153 1.92413 1.90314 1.86430 1.95169 1.91722 1.90157 1.92415 1.90281 1.86412 2.18916 2.24557 1.84844 2.18922 2.24558 1.84830 -0.00047 -3.13622 3.12871 1.04904 -1.07471 -1.48101 0.59665 2.72464 1.48470 -2.72083 -0.59285 -0.12426 3.02286 -3.11158 0.03554 0.13125 -3.02348 3.11845 -0.03629 -2.47815 0.11402 0.07027 2.66243 -0.00142 2.51604 -2.47703 0.04043 -2.67325 1.54141 -0.56106 -1.45565 2.75902 0.65654 1.03050 -1.03801 -3.14049 -1.53384 2.67205 0.55734 -2.72252 1.48337 -0.63134 1.04293 -1.03437 3.13411 2.35052 -0.17694 -0.09446 -2.62192 1.29185 -1.87536 2.56870 -0.59851 -1.29071 1.82526 2.27638 -0.85907 -2.79213 0.35560 -0.24645 2.90128 3.11921 -0.01725 0.00376 -3.13270 0.00765 -2.10322 2.11969 -3.13870 1.03362 -1.02665 2.10092 -0.01224 -2.12955 -1.03585 3.13419 1.01687 -0.01560 3.13610 3.13018 -0.00131 -0.24697 1.87193 -2.39475 2.88972 -1.27456 0.74194 3.12675 -0.02062 -0.01061 3.12521 -0.24354 1.87584 -2.39155 2.88623 -1.27757 0.73823 -3.13255 0.02276 0.01927 -3.10861 0.76463 2.90656 -1.34008 -1.33656 0.80537 2.84191 2.89624 -1.24501 0.79153 0.76141 2.90367 -1.34311 -1.33929 0.80296 2.83937 2.89384 -1.24710 0.78931 -1.06871 3.07617 1.03509 3.07654 0.93824 -1.10284 1.03507 -1.10324 3.13887 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 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-0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 2.56618 2.73377 2.28902 2.28136 2.28117 2.69306 2.66005 2.66044 2.85077 2.90874 2.86560 2.86683 2.87188 2.82152 2.05609 2.79376 2.04770 2.06886 2.06948 2.05860 2.06854 2.06763 2.06175 2.52891 2.05613 2.84701 2.84740 2.05796 2.05820 2.06347 2.07187 2.07213 2.07172 2.05974 2.07162 2.53345 2.81929 2.82650 2.81932 2.82649 2.91257 2.07389 2.06762 2.91256 2.07380 2.06759 2.90926 2.06537 2.07160 2.06539 2.07166 2.01157 2.17279 2.17393 1.92524 2.07186 2.07942 2.09435 2.01340 1.98367 2.15768 1.98133 2.08746 1.95932 2.01539 2.11538 2.00857 2.08235 2.04691 1.99218 1.93196 1.91043 1.95808 1.87905 1.88907 1.89315 1.92189 1.92511 1.95756 1.88378 1.87829 1.89508 2.18310 2.03047 2.06934 2.13778 1.93509 2.21029 2.12358 2.15020 2.00940 1.87844 1.91098 1.91081 1.91417 1.91435 1.93422 1.95556 1.93373 1.93265 1.88839 1.88994 1.86021 1.92708 1.96606 1.92892 1.88827 1.85935 1.89042 2.18274 1.90099 2.19944 2.18297 1.90105 2.19912 1.91459 1.90309 1.91974 1.93241 1.94700 1.84566 1.91513 1.90210 1.92030 1.93303 1.94660 1.84528 1.95138 1.91711 1.90153 1.92412 1.90314 1.86430 1.95169 1.91722 1.90157 1.92415 1.90281 1.86412 2.18915 2.24558 1.84844 2.18921 2.24559 1.84830 -0.00045 -3.13617 3.12848 1.04882 -1.07492 -1.48088 0.59674 2.72478 1.48451 -2.72106 -0.59301 -0.12445 3.02264 -3.11149 0.03560 0.13146 -3.02327 3.11838 -0.03634 -2.47805 0.11406 0.07033 2.66244 -0.00145 2.51602 -2.47709 0.04038 -2.67328 1.54138 -0.56110 -1.45566 2.75901 0.65653 1.03051 -1.03800 -3.14048 -1.53377 2.67212 0.55740 -2.72243 1.48346 -0.63126 1.04297 -1.03432 3.13415 2.35054 -0.17691 -0.09449 -2.62194 1.29203 -1.87517 2.56889 -0.59832 -1.29047 1.82551 2.27645 -0.85896 -2.79207 0.35570 -0.24639 2.90138 3.11914 -0.01735 0.00368 -3.13280 0.00769 -2.10315 2.11976 -3.13862 1.03372 -1.02655 2.10105 -0.01214 -2.12941 -1.03575 3.13425 1.01698 -0.01558 3.13610 3.13020 -0.00131 -0.24699 1.87191 -2.39478 2.88971 -1.27458 0.74192 3.12668 -0.02065 -0.01068 3.12517 -0.24356 1.87582 -2.39157 2.88624 -1.27757 0.73823 -3.13250 0.02279 0.01929 -3.10859 0.76464 2.90657 -1.34007 -1.33654 0.80539 2.84193 2.89626 -1.24499 0.79155 0.76142 2.90367 -1.34310 -1.33927 0.80297 2.83939 2.89385 -1.24709 0.78933 -1.06872 3.07617 1.03509 3.07654 0.93825 -1.10284 1.03506 -1.10324 3.13886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.000806 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.224783e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.358 1.4466 1.2113 1.2072 1.2071 1.4251 1.4076 1.4078 1.5085 1.5392 1.5164 1.5171 1.5197 1.4931 1.088 1.4784 1.0836 1.0948 1.0951 1.0894 1.0946 1.0941 1.091 1.3382 1.0881 1.5066 1.5068 1.089 1.0892 1.0919 1.0964 1.0965 1.0963 1.09 1.0963 1.3406 1.4919 1.4957 1.4919 1.4957 1.5413 1.0975 1.0941 1.5413 1.0974 1.0941 1.5395 1.0929 1.0962 1.093 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 115.2551 124.4928 124.5574 110.3087 118.708 119.1438 119.995 115.3605 113.6562 123.6261 113.5231 119.6005 112.2611 115.4732 121.2031 115.0815 119.3117 117.2778 114.1432 110.6932 109.4599 112.1893 107.6613 108.2358 108.4695 110.1161 110.3004 112.1595 107.9333 107.6183 108.5803 125.0851 116.3349 118.5643 122.4855 110.8729 126.6406 121.6716 123.1986 115.1292 107.6275 109.493 109.483 109.6731 109.6823 110.8213 112.0455 110.7953 110.7316 108.1977 108.2851 106.5827 110.4115 112.6479 110.5202 108.1887 106.5328 108.3142 125.0619 108.9187 126.0189 125.0751 108.9222 125.9999 109.6981 109.0396 109.993 110.7189 111.5543 105.7484 109.7286 108.9829 110.025 110.7547 111.5314 105.727 111.806 109.8423 108.9497 110.2443 109.0418 106.8163 111.8235 109.8486 108.9521 110.2457 109.0229 106.8061 125.4296 128.6617 105.9078 125.4331 128.6623 105.8997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 -0.0268 -179.6921 179.2619 60.1056 -61.5763 -84.8554 34.1858 156.1103 85.0668 -155.892 -33.9676 -7.1198 173.1972 -178.2805 2.0365 7.5201 -173.2329 178.6739 -2.0791 -141.9874 6.5328 4.0261 152.5463 -0.0813 144.1586 -141.9234 2.3165 -153.1661 88.3165 -32.1466 -83.4025 158.0801 37.6171 59.0435 -59.4738 -179.9369 -87.8827 153.097 31.9331 -155.9891 84.9907 -36.1732 59.7554 -59.2648 179.5713 134.6748 -10.138 -5.4123 -150.2251 74.0178 -107.4501 147.1755 -34.2924 -73.9524 104.5798 130.4269 -49.2213 -159.9775 20.3743 -14.1208 166.231 178.7175 -0.9881 0.2153 -179.4902 0.4381 -120.5058 121.4492 -179.834 59.2221 -58.823 120.3736 -0.701 -122.0144 -59.3496 179.5757 58.2624 -0.8939 179.6851 179.3462 -0.0748 -14.1503 107.2539 -137.2092 165.5689 -73.0269 42.51 179.1493 -1.1816 -0.6077 179.0615 -13.9539 107.4775 -137.0257 165.3691 -73.1995 42.2973 -179.4818 1.3039 1.1039 -178.1104 43.81 166.5338 -76.7811 -76.5795 46.1444 162.8294 165.9426 -71.3336 45.3515 43.6257 166.3678 -76.9545 -76.7357 46.0064 162.6841 165.8045 -71.4534 45.2244 -61.2325 176.2518 59.3065 176.2729 53.7572 -63.1881 59.3049 -63.2108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0490875523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 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9.882951 9.306931 10.141141 7.749087 11.352417 6.256870 12.027114 12.298519 2.853502 3.073942 2.162083 2.776488 1.096243 2.161733 4.183369 4.443777 10.194532 7.481275 9.416528 10.896698 10.034545 10.367166 8.786855 9.051791 9.614567 6.760751 6.888429 11.469733 12.967047 12.365023 13.224849 11.957720 12.642772 3.063652 2.431882 2.752551 3.824163 1.757705 0.000000 7.604676 9.649716 6.273465 5.299612 5.720635 10.856694 10.976536 9.573203 11.501676 11.153810 11.462595 8.949630 12.736839 7.116613 13.348778 13.789486 3.868885 3.416441 3.497007 2.171168 2.174669 1.092956 5.345603 4.784848 11.401830 8.971328 11.154934 12.567079 11.464049 12.243662 10.779238 10.866756 10.822977 7.716224 7.425901 12.687725 14.189788 13.827729 14.615848 13.474938 14.271687 3.888449 4.335862 2.437245 2.604094 2.476068 2.518901 0.000000 7.071258 8.933148 5.303893 4.863682 4.905638 10.501169 10.679712 9.250152 10.937098 10.969988 11.371319 8.402190 12.684581 6.302025 13.465364 13.613834 3.075824 2.855583 2.775889 2.162138 2.161513 1.096274 4.444029 4.183678 10.976775 8.825683 10.540828 12.021978 10.784154 12.053010 10.568857 10.846130 10.850830 6.731789 6.602544 12.903589 14.272125 14.006296 14.413243 13.176005 14.158628 2.749561 3.823465 3.063721 2.430878 2.518460 3.062463 1.757622 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0293,-.3652,-.5846;1.5608,-1.2552,-1.9777;-2.6529,-2.3186,.4101;-2.4869,1.6615,-1.856;-2.2599,-.4618,-.9342;3.3885,-1.0388,.5936;3.7201,.0652,-.3795;2.2718,-.1401,.0326;3.5078,-2.4779,.1307;3.7008,-.8449,2.0654;4.4254,1.3233,.0065;1.3026,-.6519,-.9596;5.7303,1.4184,.2879;-.9999,-.8311,-1.4882;6.3692,2.7359,.6422;6.6662,.2376,.2702;-4.1289,-.3765,.4342;-4.0798,.7881,-.2281;-5.181,-.7577,1.4209;-5.0793,1.8885,-.1024;-5.9865,.491,1.8299;-6.3402,1.3669,.6142;-2.9607,-1.2165,.0254;-2.8752,.7915,-1.1146;3.9157,-.29,-1.3891;1.8517,.5658,.7393;2.8294,-3.124,.6972;4.5287,-2.8338,.3053;3.2798,-2.5896,-.9286;4.7242,-1.1692,2.279;3.0222,-1.4444,2.6797;3.6148,.1992,2.3703;3.8202,2.2271,.0338;-.9419,-1.9149,-1.5772;-.8728,-.3555,-2.4597;5.6468,3.5547,.6429;7.1677,2.9845,-.0668;6.835,2.6873,1.6337;7.4716,.3989,-.4559;6.1613,-.6945,.0167;7.1474,.114,1.2475;-5.8376,-1.5129,.9704;-4.7226,-1.2422,2.2882;-4.6288,2.7178,.4576;-5.3175,2.293,-1.0908;-6.8957,.19,2.3564;-5.3922,1.0825,2.536;-6.9662,2.2079,.9232;-6.9322,.7742,-.0931; 0.5120134 0.0857610 0.0826386 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= 678 678 678 678 678 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.94D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.77D-07 NBFU= 677 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 678 678 678 678 MxSgAt= 49 MxSgA2= 49. 1 -8.35961638e-01 5.38092878e-01 1.08385761e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005849775 -0.004136237 -0.011762971 0.003399527 0.005230047 0.013117013 0.005697131 0.015237161 -0.003257188 0.005658924 -0.012146901 0.009248056 0.005324750 0.001928497 0.003882952 0.003434841 0.005740411 -0.002373280 0.004772318 -0.005098025 0.004868044 -0.008545551 -0.002823049 -0.002013314 0.000670267 0.003342554 0.002323279 0.000410547 -0.000115614 -0.004369565 -0.002843449 -0.001724767 -0.000284973 0.009844798 -0.002872009 -0.005621246 0.001000185 -0.000854410 -0.000136585 -0.005320766 0.004629003 0.011327592 0.000426347 -0.002836872 -0.001599009 0.001587070 0.002941124 0.001667758 -0.001140274 0.003977529 -0.002632686 -0.001115915 -0.004705644 0.001093715 0.000030547 0.002998346 -0.001882870 -0.000126937 -0.003114259 0.001889318 -0.003179324 0.000297004 -0.003805051 -0.004706430 -0.002115937 -0.000288880 -0.006395893 -0.004642523 -0.001943357 -0.006337148 0.001500459 -0.004878637 -0.000930822 0.000758421 0.000112927 -0.000905729 0.000360431 0.001123534 -0.001356710 0.001375464 -0.001028718 0.002179516 0.000288195 -0.000560732 -0.001572702 -0.001258944 0.001667638 0.002086693 0.000390726 0.000192049 -0.001101325 0.001796588 -0.000629711 -0.000349104 -0.001468493 -0.000168334 -0.001012575 -0.000336671 -0.000699835 0.001303526 0.000441112 -0.001613715 0.001473014 -0.001456348 -0.000798802 -0.001585342 -0.000870359 -0.000844160 0.001286608 -0.001166045 0.001884749 0.001904615 0.000735288 -0.001429220 0.000994136 -0.001572721 0.001657036 -0.000779147 0.001183337 0.000421835 0.001712974 0.000228220 -0.001685540 -0.000755459 0.001202953 0.000997232 0.001117900 0.001016610 -0.000548193 0.000841540 -0.001187520 -0.000984763 0.000499012 -0.000680097 0.001390405 -0.001281651 0.000555156 -0.000816573 0.001112711 -0.001085074 -0.000874018 -0.001073201 -0.001122996 -0.000484236 -0.000504271 0.001236878 0.001151032 0.015237161 0.003632924 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.08945874867 -1095.08946329530 -0.000004546637 -1095.08946329923 -0.000000003927 -1095.08946334194 -0.000000042711 -1095.08946334718 -0.000000005235 -1095.08946334834 -0.000000001169 -1095.08946334835 -0.000000000004 -1095.08946334828 0.000000000072 -1095.08946335 8 1.090456847011e+03 -6.590768531704e+03 2.385879233688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT277230.100S 2024-10-10T06:30:11.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.012333 -0.271748 -0.289619 -0.288228 0.180210 0.468131 0.237739 -0.142283 -0.552426 -0.519169 -0.399846 -0.033760 0.391180 -0.367456 -0.589055 -0.781083 0.695800 0.575100 -0.682637 -0.687905 -0.308465 -0.280506 -0.158524 -0.109780 0.174144 0.154481 0.145472 0.141323 0.172305 0.136550 0.149778 0.139251 0.106199 0.199113 0.204876 0.135630 0.143853 0.140753 0.152282 0.143630 0.142590 0.179487 0.182543 0.180463 0.180178 0.153712 0.157952 0.152897 0.157198 -0.00000 -19.17137 -19.13464 -19.13456 -19.11045 -14.37142 -10.30659 -10.30654 -10.30344 -10.27477 -10.21419 -10.21337 -10.20101 -10.19735 -10.19731 -10.18951 -10.18930 -10.18869 -10.18529 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4.29446 4.31131 4.34628 4.46462 4.56550 4.59525 4.95661 5.01883 5.05579 5.07265 5.07693 5.11120 5.24639 5.27899 5.29259 5.40360 5.66321 5.75415 5.79782 5.89026 23.63751 23.69437 23.81009 23.81975 23.84786 23.85670 23.87227 23.88577 23.88686 23.91353 23.92980 23.93475 23.93839 23.97745 23.98148 23.99325 24.00428 24.19358 24.27132 35.54699 49.92459 50.00571 50.03224 50.07245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.023523 -0.266088 -0.290087 -0.285108 0.194623 0.605418 0.044130 -0.258823 -0.504575 -0.564064 -0.513848 -0.053789 0.571371 -0.351832 -0.547067 -0.754180 0.688849 0.609528 -0.686981 -0.695318 -0.300526 -0.282557 -0.152293 -0.152617 0.180265 0.159250 0.146363 0.139965 0.169378 0.137491 0.151104 0.143515 0.112580 0.200772 0.204465 0.138300 0.144125 0.142267 0.150296 0.150025 0.147888 0.180392 0.183245 0.181525 0.181177 0.154583 0.158583 0.153979 0.157825 -0.00000 -8.14844667e-01 6.05779352e-01 1.20472316e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0711 1.5397 3.0621 4.0046 -107.5472 -152.5241 -149.7269 -2.4990 0.0668 4.3443 29.0522 -15.9247 -13.1275 -2.4990 0.0668 4.3443 -99.3223 12.4626 4.4991 9.2798 28.2837 36.0004 -19.4545 -7.4546 5.8029 -19.1208 -14026.7297 -1875.5404 -1218.2311 -45.6952 -100.0016 -54.2756 30.6205 -6.3759 -2.1114 -2862.3766 -2765.9942 -530.3502 24.8582 -0.7943 33.0327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1095.0894633 6.562E-9 5.007E-6 21.6515865,-12.7072649,-8.9443217,-0.6032644,1.1643854,2.8321078 C01 [X(C19H25N1O4)] -0.8112685 -0.3912921 -1.2926841 0.000024925 -0.000006067 -0.000007973 0.000002814 0.000005614 0.000001657 0.000002185 -0.000004538 -0.000000954 0.000000324 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Gaussian 16 GINC-DEPAZ12 APULGAR Optimization Tetramethrin_1R CONF171 gas EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0966,.253,.6303;1.6347,.8522,2.1644;-2.4167,2.497,-.174;-2.5887,-1.7387,1.5674;-2.192,.463,.9311;3.5307,.8355,-.3661;3.7561,-.4026,.4657;2.3392,-.0472,.0466;3.7281,2.1931,.28;3.8796,.8074,-1.8423;4.3903,-1.6479,-.0601;1.3724,.4013,1.0712;5.695,-1.7967,-.3181;-.9301,.6714,1.5596;6.258,-3.1002,-.8218;6.705,-.6953,-.1256;-4.0149,.6804,-.484;-4.0647,-.559,.0247;-5.0057,1.2547,-1.4402;-5.1292,-1.563,-.2661;-5.8768,.1262,-2.026;-6.3282,-.8692,-.9419;-2.8089,1.3792,.0585;-2.8937,-.7575,.9339;3.9401,-.1918,1.5172;1.8981,-.6277,-.7551;3.1131,2.9508,-.2161;4.7754,2.4966,.1785;3.472,2.1859,1.3388;4.9287,1.0845,-1.9865;3.263,1.5251,-2.3918;3.7359,-.1814,-2.2803;3.7286,-2.4969,-.2182;-.8045,1.7287,1.7881;-.8675,.0695,2.4652;5.484,-3.8604,-.9456;7.014,-3.4908,-.1304;6.7595,-2.9594,-1.7867;7.473,-1.0021,.5941;6.2538,.2301,.2322;7.2262,-.4831,-1.0664;-5.6264,1.9907,-.9136;-4.4873,1.8117,-2.2265;-4.7151,-2.3443,-.9161;-5.4268,-2.0713,.6559;-6.7459,.5534,-2.5327;-5.2988,-.4113,-2.7868;-6.9969,-1.6192,-1.3718;-6.9038,-.3309,-.1798; Optimization Tetramethrin_1R CONF171 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 47 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.358 1.4466 1.2113 1.2072 1.2071 1.4251 1.4076 1.4078 1.5085 1.5392 1.5164 1.5171 1.5197 1.4931 1.088 1.4784 1.0836 1.0948 1.0951 1.0894 1.0946 1.0941 1.091 1.3382 1.0881 1.5066 1.5068 1.089 1.0892 1.0919 1.0964 1.0965 1.0963 1.09 1.0963 1.3406 1.4919 1.4957 1.4919 1.4957 1.5413 1.0975 1.0941 1.5413 1.0974 1.0941 1.5395 1.0929 1.0962 1.093 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 115.2551 124.4928 124.5574 110.3087 118.708 119.1438 119.995 115.3605 113.6562 123.6261 113.5231 119.6005 112.2611 115.4732 121.2031 115.0815 119.3117 117.2778 114.1432 110.6932 109.4599 112.1893 107.6613 108.2358 108.4695 110.1161 110.3004 112.1595 107.9333 107.6183 108.5803 125.0851 116.3349 118.5643 122.4855 110.8729 126.6406 121.6716 123.1986 115.1292 107.6275 109.493 109.483 109.6731 109.6823 110.8213 112.0455 110.7953 110.7316 108.1977 108.2851 106.5827 110.4115 112.6479 110.5202 108.1887 106.5328 108.3142 125.0619 108.9187 126.0189 125.0751 108.9222 125.9999 109.6981 109.0396 109.993 110.7189 111.5543 105.7484 109.7286 108.9829 110.025 110.7547 111.5314 105.727 111.806 109.8423 108.9497 110.2443 109.0418 106.8163 111.8235 109.8486 108.9521 110.2457 109.0229 106.8061 125.4296 128.6617 105.9078 125.4331 128.6623 105.8997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -0.0268 -179.6921 179.2619 60.1056 -61.5763 -84.8554 34.1858 156.1103 85.0668 -155.892 -33.9676 -7.1198 173.1972 -178.2805 2.0365 7.5201 -173.2329 178.6739 -2.0791 -141.9874 6.5328 4.0261 152.5463 -0.0813 144.1586 -141.9234 2.3165 -153.1661 88.3165 -32.1466 -83.4025 158.0801 37.6171 59.0435 -59.4738 -179.9369 -87.8827 153.097 31.9331 -155.9891 84.9907 -36.1732 59.7554 -59.2648 179.5713 134.6748 -10.138 -5.4123 -150.2251 74.0178 -107.4501 147.1755 -34.2924 -73.9524 104.5798 130.4269 -49.2213 -159.9775 20.3743 -14.1208 166.231 178.7175 -0.9881 0.2153 -179.4902 0.4381 -120.5058 121.4492 -179.834 59.2221 -58.823 120.3736 -0.701 -122.0144 -59.3496 179.5757 58.2624 -0.8939 179.6851 179.3462 -0.0748 -14.1503 107.2539 -137.2092 165.5689 -73.0269 42.51 179.1493 -1.1816 -0.6077 179.0615 -13.9539 107.4775 -137.0257 165.3691 -73.1995 42.2973 -179.4818 1.3039 1.1039 -178.1104 43.81 166.5338 -76.7811 -76.5795 46.1444 162.8294 165.9426 -71.3336 45.3515 43.6257 166.3678 -76.9545 -76.7357 46.0064 162.6841 165.8045 -71.4534 45.2244 -61.2325 176.2518 59.3065 176.2729 53.7572 -63.1881 59.3049 -63.2108 179.8438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00107 0.00164 0.00208 0.00219 0.00229 0.00254 0.00275 0.00304 0.00328 0.00422 0.00455 0.00768 0.00821 0.01256 0.01363 0.01536 0.01859 0.01912 0.01991 0.02126 0.02236 0.02346 0.02538 0.02751 0.02914 0.03234 0.03553 0.03875 0.03939 0.04050 0.04098 0.04340 0.04447 0.04547 0.04587 0.04591 0.04664 0.04718 0.05155 0.05552 0.05608 0.05617 0.05750 0.05807 0.05969 0.06100 0.06110 0.06508 0.07004 0.07179 0.07640 0.08028 0.08183 0.08531 0.09124 0.09936 0.10038 0.10381 0.11962 0.12004 0.12059 0.12167 0.12399 0.12553 0.13448 0.13887 0.14019 0.14237 0.14490 0.14521 0.14549 0.14733 0.15122 0.15684 0.15861 0.16036 0.17406 0.17461 0.18389 0.18987 0.19195 0.20510 0.20730 0.20825 0.21359 0.21791 0.22202 0.22917 0.23360 0.23782 0.24186 0.24410 0.25169 0.25256 0.25573 0.25940 0.27084 0.29928 0.30020 0.30061 0.30332 0.31481 0.31645 0.31752 0.31915 0.31938 0.32205 0.32300 0.32363 0.32413 0.32489 0.32627 0.32694 0.32716 0.32935 0.33321 0.33378 0.33412 0.33515 0.33581 0.33710 0.33875 0.33897 0.34091 0.34105 0.34245 0.34303 0.34440 0.34670 0.34707 0.35034 0.35331 0.35402 0.37899 0.39919 0.44119 0.50179 0.61368 0.83783 0.84441 0.85813 Angle between quadratic step and forces= 73.85 degrees. 1 2 0.00045033 0.00000011 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 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56618 2.73369 2.28902 2.28136 2.28118 2.69309 2.66003 2.66042 2.85074 2.90874 2.86562 2.86683 2.87187 2.82153 2.05609 2.79374 2.04770 2.06886 2.06948 2.05860 2.06854 2.06763 2.06175 2.52891 2.05613 2.84702 2.84741 2.05797 2.05820 2.06347 2.07187 2.07213 2.07172 2.05974 2.07161 2.53344 2.81929 2.82652 2.81932 2.82650 2.91257 2.07388 2.06762 2.91257 2.07380 2.06759 2.90926 2.06537 2.07160 2.06539 2.07166 2.01158 2.17281 2.17394 1.92525 2.07184 2.07945 2.09431 2.01342 1.98368 2.15768 1.98135 2.08742 1.95933 2.01539 2.11539 2.00855 2.08238 2.04688 1.99218 1.93196 1.91044 1.95807 1.87904 1.88907 1.89315 1.92189 1.92511 1.95755 1.88379 1.87829 1.89508 2.18315 2.03043 2.06934 2.13778 1.93510 2.21030 2.12357 2.15022 2.00938 1.87845 1.91101 1.91084 1.91416 1.91432 1.93420 1.95556 1.93374 1.93263 1.88841 1.88993 1.86022 1.92704 1.96608 1.92894 1.88825 1.85935 1.89044 2.18274 1.90099 2.19944 2.18297 1.90105 2.19911 1.91459 1.90310 1.91974 1.93241 1.94699 1.84566 1.91513 1.90211 1.92030 1.93303 1.94659 1.84528 1.95138 1.91711 1.90153 1.92413 1.90314 1.86430 1.95169 1.91722 1.90157 1.92415 1.90281 1.86412 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11.953010 5.469257 12.929293 12.645155 2.120947 3.133763 1.097452 3.646330 2.185573 2.944939 3.042551 4.293417 10.108903 7.968648 8.819687 10.471228 9.375081 10.648105 9.023466 9.707710 10.398939 5.533434 6.144465 12.557017 13.800030 13.366972 13.521248 12.064476 13.089422 0.000000 5.621634 7.594662 2.994911 5.532055 4.130048 8.288680 8.950138 7.431267 8.597740 8.435662 9.771087 6.870196 10.970068 5.318691 11.898000 11.660474 2.130524 3.296454 1.094138 3.955222 2.193563 3.496624 2.867921 4.373551 9.436611 6.992045 7.943854 9.594317 8.729348 9.447049 7.757323 8.461484 9.491965 5.448569 6.176566 11.542981 12.837054 12.224814 12.606397 11.131811 11.992410 1.747382 0.000000 5.682343 7.747662 5.410304 3.325066 4.202197 8.854740 8.800036 7.481054 9.659500 9.201020 9.172049 6.967401 10.441627 5.435919 10.999538 11.565593 3.134526 2.120205 3.648543 1.097409 2.947025 2.185992 4.295052 3.042610 9.244773 6.834235 9.476696 10.709906 9.624726 10.290967 8.988808 8.829411 8.473800 6.260575 5.662445 10.311218 11.811161 11.523951 12.354369 11.325288 12.086387 4.429775 4.363601 0.000000 5.992561 7.790204 5.533487 2.999422 4.118528 9.472675 9.335266 8.048565 10.106407 10.056682 9.852348 7.246763 11.167783 5.344103 11.822790 12.234627 3.296152 2.130925 3.953949 1.094121 3.496375 2.193264 4.372239 2.867037 9.592361 7.597991 9.945455 11.188385 9.888340 11.143507 9.886097 9.805572 9.206851 6.090021 5.351999 11.171944 12.546218 12.460364 12.944167 11.912718 12.868097 4.359306 4.926328 1.747087 0.000000 7.544171 9.611769 5.299317 6.272734 5.722194 10.506314 10.963452 9.463254 10.968382 10.650919 11.617908 8.883569 12.853207 7.112274 13.615418 13.721567 3.416315 3.868658 2.171082 3.497186 1.092946 2.174645 4.784963 5.345533 11.451960 8.903592 10.407389 11.994491 11.048036 11.699419 10.056934 10.510606 11.152402 7.439840 7.731016 13.098561 14.541755 13.974686 14.641497 13.294416 14.087041 2.437338 2.603533 3.890284 4.335481 0.000000 6.420861 8.612959 4.857049 5.297685 4.923255 9.239783 9.621316 8.154711 9.882951 9.306931 10.141141 7.749087 11.352417 6.256870 12.027114 12.298519 2.853502 3.073942 2.162083 2.776488 1.096243 2.161733 4.183369 4.443777 10.194532 7.481275 9.416528 10.896698 10.034545 10.367166 8.786855 9.051791 9.614567 6.760751 6.888429 11.469733 12.967047 12.365023 13.224849 11.957720 12.642772 3.063652 2.431882 2.752551 3.824163 1.757705 0.000000 7.604676 9.649716 6.273465 5.299612 5.720635 10.856694 10.976536 9.573203 11.501676 11.153810 11.462595 8.949630 12.736839 7.116613 13.348778 13.789486 3.868885 3.416441 3.497007 2.171168 2.174669 1.092956 5.345603 4.784848 11.401830 8.971328 11.154934 12.567079 11.464049 12.243662 10.779238 10.866756 10.822977 7.716224 7.425901 12.687725 14.189788 13.827729 14.615848 13.474938 14.271687 3.888449 4.335862 2.437245 2.604094 2.476068 2.518901 0.000000 7.071258 8.933148 5.303893 4.863682 4.905638 10.501169 10.679712 9.250152 10.937098 10.969988 11.371319 8.402190 12.684581 6.302025 13.465364 13.613834 3.075824 2.855583 2.775889 2.162138 2.161513 1.096274 4.444029 4.183678 10.976775 8.825683 10.540828 12.021978 10.784154 12.053010 10.568857 10.846130 10.850830 6.731789 6.602544 12.903589 14.272125 14.006296 14.413243 13.176005 14.158628 2.749561 3.823465 3.063721 2.430878 2.518460 3.062463 1.757622 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0293,-.3652,-.5846;1.5608,-1.2552,-1.9777;-2.6529,-2.3186,.4101;-2.4869,1.6615,-1.856;-2.2599,-.4618,-.9342;3.3885,-1.0388,.5936;3.7201,.0652,-.3795;2.2718,-.1401,.0326;3.5078,-2.4779,.1307;3.7008,-.8449,2.0654;4.4254,1.3233,.0065;1.3026,-.6519,-.9596;5.7303,1.4184,.2879;-.9999,-.8311,-1.4882;6.3692,2.7359,.6422;6.6662,.2376,.2702;-4.1289,-.3765,.4342;-4.0798,.7881,-.2281;-5.181,-.7577,1.4209;-5.0793,1.8885,-.1024;-5.9865,.491,1.8299;-6.3402,1.3669,.6142;-2.9607,-1.2165,.0254;-2.8752,.7915,-1.1146;3.9157,-.29,-1.3891;1.8517,.5658,.7393;2.8294,-3.124,.6972;4.5287,-2.8338,.3053;3.2798,-2.5896,-.9286;4.7242,-1.1692,2.279;3.0222,-1.4444,2.6797;3.6148,.1992,2.3703;3.8202,2.2271,.0338;-.9419,-1.9149,-1.5772;-.8728,-.3555,-2.4597;5.6468,3.5547,.6429;7.1677,2.9845,-.0668;6.835,2.6873,1.6337;7.4716,.3989,-.4559;6.1613,-.6945,.0167;7.1474,.114,1.2475;-5.8376,-1.5129,.9704;-4.7226,-1.2422,2.2882;-4.6288,2.7178,.4576;-5.3175,2.293,-1.0908;-6.8957,.19,2.3564;-5.3922,1.0825,2.536;-6.9662,2.2079,.9232;-6.9322,.7742,-.0931; 0.5120134 0.0857610 0.0826386 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.94D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.77D-07 NBFU= 677 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 678 678 678 678 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08946334819 -1095.08946335 1 1.090456846960e+03 -6.590768530969e+03 2.385879233004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15317 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= 690000000 NMat= 147 IRICut= 367 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 66.68% of shell-pairs survive, threshold= 0.20 IRatSp=67. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.23D-14 1.00D-09 XBig12= 2.32D+02 5.81D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.23D-14 1.00D-09 XBig12= 9.92D+01 2.46D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 1.07D+00 1.65D-01. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 4.23D-03 9.94D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 1.38D-05 2.87D-04. 120 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 2.05D-08 8.58D-06. 43 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 2.37D-11 4.16D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 2.85D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 901 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.584 0.384 232.765 -5.652 -13.871 198.531 353.119 -1.793 371.204 -5.488 -38.681 315.694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT111301.300S 2024-10-10T11:45:41.000 -19.17137 -19.13464 -19.13456 -19.11045 -14.37142 -10.30659 -10.30654 -10.30344 -10.27477 -10.21419 -10.21337 -10.20101 -10.19735 -10.19731 -10.18951 -10.18930 -10.18869 -10.18529 -10.18153 -10.16664 -10.16661 -10.16503 -10.16440 -10.15881 -1.11531 -1.08922 -1.07318 -1.02616 -0.97475 -0.88736 -0.87782 -0.81325 -0.80917 -0.77809 -0.75016 -0.73536 -0.70288 -0.69729 -0.69229 -0.67758 -0.66647 -0.63761 -0.62612 -0.57958 -0.57417 -0.56701 -0.55914 -0.53357 -0.51015 -0.50214 -0.49603 -0.48793 -0.48757 -0.47370 -0.46964 -0.46420 -0.45752 -0.45663 -0.45502 -0.44447 -0.44283 -0.43511 -0.43175 -0.42752 -0.41951 -0.41214 -0.40698 -0.40440 -0.40215 -0.39644 -0.39090 -0.38626 -0.37941 -0.37543 -0.36991 -0.35656 -0.35577 -0.35403 -0.35284 -0.33975 -0.31468 -0.31378 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1.94769 1.95664 1.96600 1.97948 1.98360 1.98620 1.99921 2.02304 2.02691 2.03515 2.04771 2.05803 2.06553 2.08160 2.08555 2.09120 2.10713 2.12929 2.13716 2.14372 2.15745 2.15988 2.16840 2.17333 2.18200 2.19832 2.20568 2.20754 2.22295 2.23863 2.24622 2.24987 2.26422 2.27267 2.28201 2.30630 2.31560 2.32259 2.32537 2.35296 2.36298 2.38961 2.39533 2.41275 2.41950 2.43434 2.43964 2.45079 2.46349 2.47847 2.48369 2.48711 2.49230 2.49816 2.50161 2.51150 2.51687 2.52120 2.52612 2.52922 2.54384 2.54429 2.54862 2.55583 2.57080 2.57722 2.58419 2.58603 2.58955 2.61918 2.62144 2.63121 2.64461 2.65011 2.65310 2.66447 2.67902 2.67951 2.68891 2.70156 2.70968 2.72110 2.73359 2.74239 2.74654 2.75424 2.75849 2.76354 2.76977 2.78260 2.78906 2.79903 2.80348 2.81541 2.81711 2.82898 2.84120 2.85350 2.86296 2.86388 2.87631 2.87960 2.89307 2.90324 2.90875 2.91069 2.91218 2.92412 2.92860 2.94151 2.94821 2.95598 2.96575 2.97949 3.00870 3.02500 3.02661 3.05830 3.06352 3.07041 3.09067 3.10084 3.11308 3.11622 3.15671 3.16164 3.17122 3.18184 3.20709 3.22034 3.22828 3.24724 3.25615 3.28311 3.29150 3.35504 3.36451 3.37511 3.38288 3.38526 3.39910 3.48452 3.49070 3.49131 3.54285 3.57058 3.59581 3.62480 3.65811 3.67503 3.69523 3.71340 3.72723 3.75614 3.75775 3.78280 3.79267 3.81823 3.82910 3.83451 3.83602 3.83862 3.84417 3.84678 3.84885 3.86107 3.87306 3.88557 3.92867 4.01208 4.07906 4.11969 4.14217 4.15421 4.19178 4.22157 4.26300 4.27445 4.29446 4.31131 4.34628 4.46462 4.56550 4.59525 4.95661 5.01883 5.05579 5.07265 5.07693 5.11120 5.24639 5.27899 5.29259 5.40360 5.66321 5.75415 5.79782 5.89026 23.63751 23.69437 23.81009 23.81975 23.84786 23.85670 23.87227 23.88577 23.88686 23.91353 23.92980 23.93475 23.93839 23.97745 23.98148 23.99325 24.00428 24.19358 24.27132 35.54699 49.92459 50.00571 50.03224 50.07245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.023523 -0.266088 -0.290088 -0.285108 0.194623 0.605419 0.044130 -0.258823 -0.504575 -0.564064 -0.513847 -0.053789 0.571371 -0.351832 -0.547067 -0.754180 0.688850 0.609526 -0.686980 -0.695318 -0.300526 -0.282557 -0.152292 -0.152618 0.180265 0.159250 0.146363 0.139965 0.169378 0.137491 0.151104 0.143515 0.112580 0.200772 0.204465 0.138300 0.144125 0.142267 0.150296 0.150025 0.147888 0.180391 0.183245 0.181525 0.181177 0.154583 0.158583 0.153979 0.157825 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.023523 -0.266088 -0.290088 -0.285108 0.194623 0.605419 0.224395 -0.099573 -0.048869 -0.131954 -0.401267 -0.053789 0.571371 0.053405 -0.122375 -0.305972 0.688850 0.609526 -0.323344 -0.332616 0.012640 0.029246 -0.152292 -0.152618 0.00000 -8.14845710e-01 6.05775754e-01 1.20472600e+00 2.95584035e+02 3.84357841e-01 2.32765065e+02 -5.65191116e+00 -1.38714852e+01 1.98531378e+02 -3.3060 -1.7522 -0.0003 0.0006 0.0007 2.2764 11.7283 18.8124 22.1864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6551 18.8000 22.1757 34.0134 42.2981 79.5938 86.7894 105.8660 116.6198 122.8055 129.0937 138.5303 152.3963 182.4837 190.4844 201.9871 203.3846 223.4278 230.2358 247.9063 268.3519 285.2229 288.8604 292.5238 311.8753 337.6303 351.5122 354.7214 397.6329 429.5804 440.8927 457.1312 459.9069 465.6707 496.7080 520.8943 553.6593 611.5342 623.0029 659.0614 699.6520 726.7964 732.8217 756.2482 773.6267 780.0240 823.2008 833.9916 838.9745 848.8855 867.6851 872.9944 916.0600 941.0940 942.8331 954.3918 964.8487 978.0342 980.9017 981.0538 990.4848 1006.1340 1009.3028 1044.4882 1059.1642 1072.7992 1091.6362 1094.3165 1099.8311 1102.1580 1109.6264 1141.3390 1154.5602 1164.2698 1174.3718 1183.2251 1193.1297 1217.7525 1226.4645 1246.8038 1250.3996 1261.6944 1298.4285 1312.1189 1346.9376 1354.2513 1366.8143 1370.2249 1372.5329 1382.1042 1411.0154 1411.9598 1414.6572 1416.5818 1419.9274 1429.0979 1431.4510 1460.1113 1469.6425 1473.5067 1474.7043 1483.3731 1485.9186 1486.3622 1491.4505 1494.5746 1495.2650 1496.2884 1501.1944 1512.1851 1513.9592 1711.5014 1720.0240 1764.8158 1776.6696 1833.2142 3002.1747 3009.0145 3009.6546 3010.3680 3015.7939 3016.2987 3021.7380 3023.8648 3044.7718 3048.3835 3060.0538 3060.8864 3067.0549 3072.8815 3074.4762 3076.5154 3090.2147 3095.6908 3106.7996 3107.8461 3118.5942 3120.0088 3127.8584 3149.5619 3163.5342 4.2329 4.5444 4.7782 3.0244 6.1282 3.8738 3.7249 3.2495 3.6921 6.2155 3.1686 4.8058 1.0453 3.7446 1.3345 2.7339 1.3043 4.5580 2.1288 1.7290 2.1369 2.5589 2.3496 2.6713 2.9189 5.4247 3.3114 3.0974 2.4632 2.5100 3.2176 2.5689 3.0973 2.9828 3.7736 4.8176 2.8737 6.2808 4.2636 6.2551 3.2482 4.4799 3.8368 5.1919 4.1839 5.1517 3.1079 3.0350 2.3378 1.9865 2.0981 2.6898 1.6352 2.3785 3.6188 4.5872 1.4252 1.6075 1.8403 2.6180 2.8371 1.6825 1.2658 2.0034 1.8266 2.2097 3.9390 1.6609 1.9666 1.6776 1.5331 1.8572 1.1368 1.8767 2.6578 1.7218 2.2248 2.4493 2.3829 2.2922 1.8008 1.2753 1.2278 1.9520 1.2878 1.5201 1.4279 1.3449 1.4538 1.5701 1.7851 1.9943 3.1564 1.5423 1.2347 1.4178 1.3846 2.2440 1.1017 1.0466 1.0773 1.0486 1.0943 1.0454 1.0502 1.0901 1.0896 1.0444 1.0913 1.0477 1.1458 9.0534 6.7656 11.3826 12.9599 12.4615 1.0383 1.0401 1.0724 1.0710 1.0390 1.0659 1.0373 1.0614 1.0994 1.0988 1.0898 1.0916 1.1012 1.0945 1.1041 1.1011 1.0557 1.0995 1.0999 1.0869 1.0961 1.0886 1.0971 1.1130 1.0886 0.0003 0.0009 0.0014 0.0021 0.0065 0.0145 0.0165 0.0215 0.0296 0.0552 0.0311 0.0543 0.0143 0.0735 0.0285 0.0657 0.0318 0.1341 0.0665 0.0626 0.0907 0.1226 0.1155 0.1347 0.1673 0.3643 0.2411 0.2296 0.2295 0.2729 0.3685 0.3163 0.3860 0.3811 0.5485 0.7702 0.5190 1.3839 0.9750 1.6008 0.9368 1.3943 1.2140 1.7495 1.4754 1.8468 1.2409 1.2437 0.9695 0.8434 0.9307 1.2078 0.8085 1.2411 1.8953 2.4618 0.7817 0.9059 1.0432 1.4846 1.6399 1.0035 0.7597 1.2878 1.2073 1.4984 2.7656 1.1718 1.4016 1.2007 1.1122 1.4254 0.8928 1.4988 2.1596 1.4203 1.8660 2.1400 2.1119 2.0994 1.6588 1.1961 1.2196 1.9800 1.3765 1.6425 1.5716 1.4877 1.6136 1.7671 2.0940 2.3425 3.7217 1.8235 1.4667 1.7061 1.6716 2.8187 1.4020 1.3388 1.3804 1.3594 1.4236 1.3608 1.3764 1.4346 1.4354 1.3776 1.4490 1.4116 1.5473 15.6248 11.7931 20.8877 24.1028 24.6744 5.5135 5.5486 5.7233 5.7185 5.5675 5.7139 5.5802 5.7182 6.0050 6.0158 6.0125 6.0259 6.1031 6.0893 6.1492 6.1405 5.9398 6.2080 6.2551 6.1850 6.2810 6.2433 6.3239 6.5050 6.4188 0.2083 0.5549 0.3437 0.0122 0.1860 0.3996 0.6893 0.0180 0.1189 6.5256 0.5918 0.6051 0.1055 0.9551 0.7711 0.7855 0.6273 0.1281 2.8859 1.1059 0.3626 4.3007 2.6402 5.1496 0.4595 13.9381 1.1970 0.5197 0.6953 3.3321 4.1177 0.9673 3.5206 3.0448 6.9296 10.6614 2.0721 42.6844 2.9660 0.4271 2.9038 3.9339 15.7335 19.6297 4.5433 34.4819 12.3608 2.3461 1.6200 0.1927 33.3319 5.6922 0.4721 28.6713 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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 Tetramethrin_1R CONF171 gas Redundant internal coordinates found in file. 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2.518460 3.062463 1.757622 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0293,-.3652,-.5846;1.5608,-1.2552,-1.9777;-2.6529,-2.3186,.4101;-2.4869,1.6615,-1.856;-2.2599,-.4618,-.9342;3.3885,-1.0388,.5936;3.7201,.0652,-.3795;2.2718,-.1401,.0326;3.5078,-2.4779,.1307;3.7008,-.8449,2.0654;4.4254,1.3233,.0065;1.3026,-.6519,-.9596;5.7303,1.4184,.2879;-.9999,-.8311,-1.4882;6.3692,2.7359,.6422;6.6662,.2376,.2702;-4.1289,-.3765,.4342;-4.0798,.7881,-.2281;-5.181,-.7577,1.4209;-5.0793,1.8885,-.1024;-5.9865,.491,1.8299;-6.3402,1.3669,.6142;-2.9607,-1.2165,.0254;-2.8752,.7915,-1.1146;3.9157,-.29,-1.3891;1.8517,.5658,.7393;2.8294,-3.124,.6972;4.5287,-2.8338,.3053;3.2798,-2.5896,-.9286;4.7242,-1.1692,2.279;3.0222,-1.4444,2.6797;3.6148,.1992,2.3703;3.8202,2.2271,.0338;-.9419,-1.9149,-1.5772;-.8728,-.3555,-2.4597;5.6468,3.5547,.6429;7.1677,2.9845,-.0668;6.835,2.6873,1.6337;7.4716,.3989,-.4559;6.1613,-.6945,.0167;7.1474,.114,1.2475;-5.8376,-1.5129,.9704;-4.7226,-1.2422,2.2882;-4.6288,2.7178,.4576;-5.3175,2.293,-1.0908;-6.8957,.19,2.3564;-5.3922,1.0825,2.536;-6.9662,2.2079,.9232;-6.9322,.7742,-.0931; 0.5120134 0.0857610 0.0826386 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.94D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.77D-07 NBFU= 677 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 678 678 678 678 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08946334820 -1095.08946334838 -0.000000000171 -1095.08946335 2 1.090456847101e+03 -6.590768532924e+03 2.385879234818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.42776 0.43161 0.43602 0.44042 0.44435 0.45280 0.45608 0.46479 0.46835 0.47085 0.47624 0.48039 0.49966 0.50277 0.50922 0.51372 0.51998 0.52805 0.53345 0.54099 0.54331 0.54673 0.55817 0.56246 0.56324 0.56978 0.57024 0.57728 0.58196 0.59317 0.59708 0.60935 0.61330 0.61532 0.61900 0.62153 0.62730 0.63301 0.63496 0.63766 0.64337 0.64777 0.65176 0.65464 0.66180 0.66301 0.66586 0.66625 0.66782 0.67588 0.67748 0.68051 0.68259 0.68604 0.69323 0.69447 0.69852 0.70518 0.70743 0.71266 0.71393 0.71859 0.72288 0.72338 0.72876 0.73083 0.73822 0.74203 0.74680 0.75270 0.75656 0.76005 0.76163 0.76885 0.77405 0.77515 0.78468 0.78964 0.80464 0.81010 0.81799 0.82521 0.83036 0.83790 0.85041 0.86439 0.87767 0.88980 0.90041 0.90171 0.91577 0.92085 0.92605 0.93409 0.94169 0.94503 0.95242 0.97095 0.98199 0.98795 1.00955 1.01234 1.01610 1.01946 1.02722 1.03767 1.05925 1.06843 1.07232 1.08617 1.09197 1.10158 1.11293 1.11908 1.12968 1.13559 1.13994 1.14819 1.15839 1.16353 1.18279 1.19159 1.20214 1.21006 1.21384 1.22464 1.22846 1.24056 1.24745 1.26134 1.27567 1.28368 1.29152 1.29515 1.31443 1.32474 1.33941 1.35254 1.35614 1.35820 1.36355 1.36871 1.37486 1.38014 1.39160 1.40205 1.40406 1.41567 1.42710 1.43691 1.44351 1.45588 1.46161 1.47147 1.47369 1.47497 1.48671 1.49236 1.49723 1.50452 1.51182 1.52328 1.53810 1.54262 1.54502 1.55434 1.55664 1.56436 1.56806 1.57465 1.58358 1.58723 1.59292 1.59575 1.60654 1.61002 1.61369 1.61670 1.61955 1.62998 1.64628 1.64808 1.65226 1.65690 1.66563 1.67423 1.67723 1.68304 1.68506 1.69011 1.69438 1.70717 1.71259 1.71910 1.72331 1.72663 1.72734 1.73750 1.74239 1.74535 1.74787 1.76167 1.76618 1.77295 1.77722 1.78909 1.80202 1.81320 1.81738 1.82246 1.82587 1.83214 1.84505 1.85430 1.86143 1.87428 1.88434 1.88661 1.89220 1.90328 1.90893 1.92237 1.92906 1.94101 1.94769 1.95664 1.96600 1.97948 1.98360 1.98620 1.99921 2.02304 2.02691 2.03515 2.04771 2.05803 2.06553 2.08160 2.08555 2.09120 2.10713 2.12929 2.13716 2.14372 2.15745 2.15988 2.16840 2.17333 2.18200 2.19832 2.20568 2.20754 2.22295 2.23863 2.24622 2.24987 2.26422 2.27267 2.28201 2.30630 2.31560 2.32259 2.32537 2.35296 2.36298 2.38961 2.39533 2.41275 2.41950 2.43434 2.43964 2.45079 2.46349 2.47847 2.48369 2.48711 2.49230 2.49816 2.50161 2.51150 2.51687 2.52120 2.52612 2.52922 2.54384 2.54429 2.54862 2.55583 2.57080 2.57722 2.58419 2.58603 2.58955 2.61918 2.62144 2.63121 2.64461 2.65011 2.65310 2.66447 2.67902 2.67951 2.68891 2.70156 2.70968 2.72110 2.73359 2.74239 2.74654 2.75424 2.75849 2.76354 2.76977 2.78260 2.78906 2.79903 2.80348 2.81541 2.81711 2.82898 2.84120 2.85350 2.86296 2.86388 2.87631 2.87960 2.89307 2.90324 2.90875 2.91069 2.91218 2.92412 2.92860 2.94151 2.94821 2.95598 2.96575 2.97949 3.00870 3.02500 3.02661 3.05830 3.06352 3.07041 3.09067 3.10084 3.11308 3.11622 3.15671 3.16164 3.17122 3.18184 3.20709 3.22034 3.22828 3.24724 3.25615 3.28311 3.29150 3.35504 3.36451 3.37511 3.38288 3.38526 3.39910 3.48452 3.49070 3.49131 3.54285 3.57058 3.59581 3.62480 3.65811 3.67503 3.69523 3.71340 3.72723 3.75614 3.75775 3.78280 3.79267 3.81823 3.82910 3.83451 3.83602 3.83862 3.84417 3.84678 3.84885 3.86107 3.87306 3.88557 3.92867 4.01208 4.07906 4.11969 4.14217 4.15421 4.19178 4.22157 4.26300 4.27445 4.29446 4.31131 4.34628 4.46462 4.56550 4.59525 4.95661 5.01883 5.05579 5.07265 5.07693 5.11120 5.24639 5.27899 5.29259 5.40360 5.66321 5.75415 5.79782 5.89026 23.63751 23.69437 23.81009 23.81975 23.84786 23.85670 23.87227 23.88577 23.88686 23.91353 23.92980 23.93475 23.93839 23.97745 23.98148 23.99325 24.00428 24.19358 24.27132 35.54699 49.92459 50.00571 50.03224 50.07245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.023523 -0.266088 -0.290087 -0.285108 0.194623 0.605418 0.044130 -0.258823 -0.504575 -0.564064 -0.513847 -0.053789 0.571371 -0.351832 -0.547067 -0.754180 0.688849 0.609527 -0.686981 -0.695318 -0.300526 -0.282557 -0.152293 -0.152618 0.180265 0.159250 0.146363 0.139965 0.169378 0.137491 0.151104 0.143515 0.112580 0.200772 0.204465 0.138300 0.144125 0.142267 0.150296 0.150025 0.147888 0.180392 0.183245 0.181525 0.181177 0.154583 0.158583 0.153979 0.157825 -0.00000 -2.0711 1.5397 3.0621 4.0046 -107.5472 -152.5241 -149.7269 -2.4990 0.0668 4.3443 29.0522 -15.9247 -13.1275 -2.4990 0.0668 4.3443 -99.3224 12.4626 4.4991 9.2799 28.2837 36.0005 -19.4545 -7.4546 5.8029 -19.1208 -14026.7298 -1875.5404 -1218.2312 -45.6950 -100.0017 -54.2756 30.6205 -6.3759 -2.1114 -2862.3766 -2765.9942 -530.3502 24.8582 -0.7943 33.0327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Tetramethrin_1R CONF171 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.0894633 RMSD=6.677e-09 Dipole=-0.8112688,-0.3912906,-1.2926851 Quadrupole=21.6515828,-12.7072621,-8.9443208,-0.6032726,1.1643879,2.8321063 PG=C01 [X(C19H25N1O4)] 0 0.0965690553 0.2529658336 0.6303353898 0 1.6346828372 0.8522050494 2.1643891828 0 -2.4167099843 2.4970322098 -0.1740448383 0 -2.588665067 -1.7387128837 1.5674032018 0 -2.1920322485 0.4629863692 0.9310675345 0 3.5307124825 0.8354957551 -0.3661375024 0 3.756124197 -0.4026186721 0.4657158284 0 2.3392110671 -0.0472355993 0.0466234279 0 3.7281274276 2.1930781219 0.2800217503 0 3.8795603227 0.8074186418 -1.8422780909 0 4.3903482904 -1.6478498659 -0.0600873033 0 1.372393114 0.4013012608 1.0711715469 0 5.6950224948 -1.7967424396 -0.3180512337 0 -0.9301004532 0.671357987 1.5596180098 0 6.2580504042 -3.1002180154 -0.8217707402 0 6.7050321129 -0.6952697596 -0.1256007887 0 -4.0149491994 0.6803559826 -0.4840311447 0 -4.0647199456 -0.5590058839 0.0247161061 0 -5.0056914115 1.254707055 -1.4402350087 0 -5.1292176383 -1.5630354553 -0.2661252185 0 -5.8768049372 0.1262168935 -2.0260450039 0 -6.3281806108 -0.8692210968 -0.941855204 0 -2.808915931 1.3791984855 0.0584682072 0 -2.8937304132 -0.7575062315 0.9338656605 0 3.940094704 -0.1917983004 1.5171598327 0 1.8980993422 -0.6276615322 -0.7550659132 0 3.1130871503 2.9507880888 -0.2161332503 0 4.7754244569 2.496634747 0.1784810307 0 3.4719855253 2.1859299273 1.3388190888 0 4.9286686304 1.0844822976 -1.9865205333 0 3.2629705813 1.5250677309 -2.3917712017 0 3.7359249953 -0.1814288672 -2.2803439208 0 3.7285576597 -2.4969096459 -0.218191549 0 -0.8044505433 1.7287152373 1.7880830619 0 -0.8675186302 0.0695036542 2.4652190332 0 5.4840283293 -3.8604028818 -0.9456232449 0 7.0140217264 -3.4907710425 -0.1303688292 0 6.7594670934 -2.9593806265 -1.7867113799 0 7.4729682792 -1.0021461904 0.5941170119 0 6.2537886505 0.2301395075 0.2321991798 0 7.2262068761 -0.4831081197 -1.0664136986 0 -5.6264069719 1.9907409101 -0.9135785721 0 -4.4872930864 1.8116848204 -2.2264768247 0 -4.7150751287 -2.3442765694 -0.9160901534 0 -5.4268182536 -2.0713235845 0.6559254003 0 -6.7459246577 0.5534238687 -2.5326570626 0 -5.2987643675 -0.4112954563 -2.7867665629 0 -6.9969093973 -1.619214987 -1.3718119612 0 -6.9038168569 -0.3308853396 -0.1798484343 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0966,.253,.6303;1.6347,.8522,2.1644;-2.4167,2.497,-.174;-2.5887,-1.7387,1.5674;-2.192,.463,.9311;3.5307,.8355,-.3661;3.7561,-.4026,.4657;2.3392,-.0472,.0466;3.7281,2.1931,.28;3.8796,.8074,-1.8423;4.3903,-1.6479,-.0601;1.3724,.4013,1.0712;5.695,-1.7967,-.3181;-.9301,.6714,1.5596;6.258,-3.1002,-.8218;6.705,-.6953,-.1256;-4.0149,.6804,-.484;-4.0647,-.559,.0247;-5.0057,1.2547,-1.4402;-5.1292,-1.563,-.2661;-5.8768,.1262,-2.026;-6.3282,-.8692,-.9419;-2.8089,1.3792,.0585;-2.8937,-.7575,.9339;3.9401,-.1918,1.5172;1.8981,-.6277,-.7551;3.1131,2.9508,-.2161;4.7754,2.4966,.1785;3.472,2.1859,1.3388;4.9287,1.0845,-1.9865;3.263,1.5251,-2.3918;3.7359,-.1814,-2.2803;3.7286,-2.4969,-.2182;-.8045,1.7287,1.7881;-.8675,.0695,2.4652;5.484,-3.8604,-.9456;7.014,-3.4908,-.1304;6.7595,-2.9594,-1.7867;7.473,-1.0021,.5941;6.2538,.2301,.2322;7.2262,-.4831,-1.0664;-5.6264,1.9907,-.9136;-4.4873,1.8117,-2.2265;-4.7151,-2.3443,-.9161;-5.4268,-2.0713,.6559;-6.7459,.5534,-2.5327;-5.2988,-.4113,-2.7868;-6.9969,-1.6192,-1.3718;-6.9038,-.3309,-.1798; 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 Tetramethrin_1R CONF171 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 47 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2019.3927304595 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497428026 0.000000 2.253487 0.000000 3.464020 4.958580 0.000000 3.472083 4.990583 4.582984 0.000000 2.317810 4.039347 2.325746 2.325881 0.000000 3.622933 3.162084 6.178142 6.914616 5.879737 0.000000 3.721456 2.993424 6.849902 6.576870 6.028797 1.508548 0.000000 2.336725 2.406301 5.398220 5.427507 4.644861 1.539241 1.519730 0.000000 4.132187 3.119502 6.169084 7.551040 6.202046 1.516418 2.602481 2.646237 0.000000 4.553269 4.592914 6.729102 7.742522 6.683885 1.517061 2.608882 2.582839 2.539122 0.000000 4.746190 4.335004 7.970513 7.166841 6.983248 2.645684 1.493087 2.603943 3.912408 3.076597 0.000000 1.357964 1.211295 4.505547 4.529447 3.567711 2.629206 2.587477 1.478385 3.063636 3.865101 3.819270 0.000000 6.036839 5.446631 9.179185 8.495751 8.298934 3.408112 2.513404 3.802004 4.488322 3.521481 1.338241 5.044449 0.000000 1.446606 2.641319 2.923813 2.925635 1.425120 4.861515 4.930593 3.673408 5.064789 5.892728 6.025724 2.369174 7.315013 0.000000 7.163540 6.776011 10.344091 9.264244 9.336636 4.809971 3.897986 5.043026 5.969375 4.687033 2.485527 6.301866 1.506580 8.459628 0.000000 6.718808 5.774701 9.664332 9.504096 9.034150 3.532337 3.021814 4.417013 4.167619 3.631576 2.503889 5.574206 1.506784 7.937436 2.543270 0.000000 4.281245 6.241955 2.439421 3.477724 2.317926 7.548177 7.903445 6.417658 7.926370 8.011508 8.732084 5.614266 10.022331 3.700388 10.951773 10.813825 0.000000 4.282803 6.249233 3.477760 2.439330 2.317952 7.732270 7.834829 6.424385 8.268471 8.274320 8.525312 5.619560 9.843884 3.700751 10.664609 10.771663 1.340641 0.000000 5.596768 7.566366 3.138381 4.883489 3.763851 8.613920 9.118596 7.606142 8.950945 8.905583 9.930519 6.907635 11.183735 5.094100 12.092136 11.944527 1.491903 2.514173 0.000000 5.604494 7.582291 4.883680 3.138008 3.763654 8.986509 8.990632 7.627115 9.636349 9.447825 9.522173 6.922277 10.826887 5.094942 11.503980 11.866854 2.514335 1.491918 3.055072 0.000000 6.538625 8.631874 4.585077 5.215620 4.736610 9.579131 9.964028 8.475197 10.091808 9.781844 10.603148 7.887921 11.854206 6.133844 12.614074 12.751045 2.480198 2.821135 1.541266 2.551427 0.000000 6.708837 8.718902 5.217355 4.586542 4.731843 10.021741 10.192751 8.762216 10.583005 10.383634 10.782886 8.060108 12.075050 6.145732 12.782996 13.059907 2.821672 2.480675 2.551163 1.541266 1.539514 0.000000 3.168166 4.945523 1.207245 3.470845 1.407629 6.377052 6.814725 5.342103 6.591238 6.976782 7.810665 4.411938 9.085446 2.506878 10.151348 9.739225 1.495728 2.309723 2.662223 3.761104 3.914984 4.294329 0.000000 3.170974 4.961037 3.470884 1.207146 1.407832 6.745453 6.675753 5.354938 7.278905 7.485548 7.405299 4.422838 8.741509 2.507800 9.608624 9.657256 2.309764 1.495718 3.761082 2.662003 4.294272 3.914876 2.310632 0.000000 3.969504 2.612235 7.106261 6.709707 6.194774 2.183972 1.088037 2.178578 2.695010 3.505413 2.193290 2.672782 3.003934 4.946276 4.393452 3.255307 8.249130 8.151030 9.532348 9.344133 10.441597 10.580318 7.081310 6.881964 0.000000 2.437284 3.283689 5.359000 5.172944 4.556505 2.226549 2.234549 1.083596 3.518093 2.677251 2.781202 2.161082 3.996793 3.878650 5.012700 4.848443 6.062055 6.013983 7.188539 7.106136 7.914092 8.231945 5.181247 5.082419 3.085892 0.000000 4.134505 3.500945 5.548542 7.594893 5.970722 2.161336 3.481918 3.107422 1.094792 2.797474 4.775271 3.344705 5.405166 4.969553 6.846332 5.118985 7.485689 7.993596 8.383894 9.397483 9.595423 10.210616 6.133141 7.152328 3.682947 3.817322 0.000000 5.208638 4.063525 7.200769 8.607967 7.297093 2.145996 3.086608 3.524741 1.095120 2.781994 4.169167 4.094868 4.418743 6.147535 5.875665 3.742206 9.000470 9.354610 9.991639 10.713568 11.133230 11.656508 7.667156 8.365164 3.117292 4.348763 1.767863 0.000000 3.953699 2.415796 6.087879 7.224026 5.934298 2.175775 2.746567 2.817796 1.089363 3.490815 4.183085 2.768542 4.852710 4.660584 6.354028 4.571480 7.851352 8.127944 8.970024 9.518996 10.147148 10.515640 6.460638 7.024966 2.429922 3.844186 1.769659 1.772533 0.000000 5.557746 5.304182 7.696425 8.781293 7.720295 2.154511 3.098353 3.481343 2.794190 1.094622 3.386233 4.739548 3.416511 6.860827 4.542644 3.128259 9.077945 9.360938 9.950825 10.541830 10.847953 11.472791 8.008686 8.550527 3.857713 3.692190 3.148604 2.589380 3.793810 0.000000 4.558231 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8.119743 4.070487 4.355742 5.319506 5.810250 6.545560 6.686810 2.670508 3.357987 5.125669 4.395895 4.566995 5.857945 4.324210 6.894296 5.835801 6.388721 6.513771 0.000000 2.080846 2.638964 3.906226 2.652935 2.064651 5.286564 5.059544 4.018252 5.514038 6.452427 6.080431 2.659072 7.368610 1.089155 8.463166 8.039947 4.356321 4.071016 5.812207 5.318600 6.728121 6.504474 3.358091 2.671053 4.907162 4.301734 5.597917 6.554612 4.957755 7.378615 6.539875 6.616270 5.908560 1.793174 0.000000 6.959035 6.833616 10.170250 8.716952 9.007528 5.118858 4.115070 5.041297 6.421061 5.016659 2.622156 6.255808 2.167270 8.243430 1.091939 3.490180 10.538602 10.149846 11.680891 10.880285 12.088382 12.185051 9.860758 9.129474 4.680565 4.831751 7.248851 6.494433 6.769426 5.083678 6.002311 4.286280 2.338792 8.846262 8.210978 0.000000 7.902239 7.284548 11.171141 9.907761 10.075231 5.559282 4.528344 5.808883 6.578120 5.588373 3.207017 6.958441 2.155160 9.126251 1.096385 2.812530 11.796677 11.461144 12.988796 12.296050 13.522189 13.621505 10.965508 10.332806 4.800687 5.895787 7.531157 6.399667 6.850509 5.359752 6.659051 5.130308 3.433620 9.594374 9.029469 1.772610 0.000000 7.781741 7.510179 10.797007 10.006382 9.961338 5.181117 4.542084 5.601818 6.325206 4.741912 3.211552 6.962919 2.154468 9.138360 1.096524 2.808638 11.446952 11.234149 12.501901 12.066598 13.009749 13.280402 10.666860 10.268107 5.150140 5.489454 7.119894 6.129152 6.859351 4.443487 5.718554 4.135516 3.443914 9.590112 9.242509 1.773701 1.758023 0.000000 7.482505 6.323761 10.518558 10.135397 9.781226 4.454256 3.767074 5.250435 4.932742 4.703523 3.216747 6.278078 2.150471 8.622318 2.807609 1.096309 11.660423 11.560227 12.843244 12.643959 13.651187 13.886994 10.567633 10.375149 3.740303 5.748017 5.940603 4.437450 5.169746 4.181766 5.746862 4.785561 4.112757 8.797660 8.614707 3.807402 2.632255 3.163573 0.000000 6.170120 5.045440 8.971142 9.156863 8.477884 2.853000 2.587130 3.928778 3.199122 3.205256 2.661707 4.955925 2.173303 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1.094121 3.496375 2.193264 4.372239 2.867037 9.592361 7.597991 9.945455 11.188385 9.888340 11.143507 9.886097 9.805572 9.206851 6.090021 5.351999 11.171944 12.546218 12.460364 12.944167 11.912718 12.868097 4.359306 4.926328 1.747087 0.000000 7.544171 9.611769 5.299317 6.272734 5.722194 10.506314 10.963452 9.463254 10.968382 10.650919 11.617908 8.883569 12.853207 7.112274 13.615418 13.721567 3.416315 3.868658 2.171082 3.497186 1.092946 2.174645 4.784963 5.345533 11.451960 8.903592 10.407389 11.994491 11.048036 11.699419 10.056934 10.510606 11.152402 7.439840 7.731016 13.098561 14.541755 13.974686 14.641497 13.294416 14.087041 2.437338 2.603533 3.890284 4.335481 0.000000 6.420861 8.612959 4.857049 5.297685 4.923255 9.239783 9.621316 8.154711 9.882951 9.306931 10.141141 7.749087 11.352417 6.256870 12.027114 12.298519 2.853502 3.073942 2.162083 2.776488 1.096243 2.161733 4.183369 4.443777 10.194532 7.481275 9.416528 10.896698 10.034545 10.367166 8.786855 9.051791 9.614567 6.760751 6.888429 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2.518460 3.062463 1.757622 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0293,-.3652,-.5846;1.5608,-1.2552,-1.9777;-2.6529,-2.3186,.4101;-2.4869,1.6615,-1.856;-2.2599,-.4618,-.9342;3.3885,-1.0388,.5936;3.7201,.0652,-.3795;2.2718,-.1401,.0326;3.5078,-2.4779,.1307;3.7008,-.8449,2.0654;4.4254,1.3233,.0065;1.3026,-.6519,-.9596;5.7303,1.4184,.2879;-.9999,-.8311,-1.4882;6.3692,2.7359,.6422;6.6662,.2376,.2702;-4.1289,-.3765,.4342;-4.0798,.7881,-.2281;-5.181,-.7577,1.4209;-5.0793,1.8885,-.1024;-5.9865,.491,1.8299;-6.3402,1.3669,.6142;-2.9607,-1.2165,.0254;-2.8752,.7915,-1.1146;3.9157,-.29,-1.3891;1.8517,.5658,.7393;2.8294,-3.124,.6972;4.5287,-2.8338,.3053;3.2798,-2.5896,-.9286;4.7242,-1.1692,2.279;3.0222,-1.4444,2.6797;3.6148,.1992,2.3703;3.8202,2.2271,.0338;-.9419,-1.9149,-1.5772;-.8728,-.3555,-2.4597;5.6468,3.5547,.6429;7.1677,2.9845,-.0668;6.835,2.6873,1.6337;7.4716,.3989,-.4559;6.1613,-.6945,.0167;7.1474,.114,1.2475;-5.8376,-1.5129,.9704;-4.7226,-1.2422,2.2882;-4.6288,2.7178,.4576;-5.3175,2.293,-1.0908;-6.8957,.19,2.3564;-5.3922,1.0825,2.536;-6.9662,2.2079,.9232;-6.9322,.7742,-.0931; 0.5120134 0.0857610 0.0826386 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.94D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.77D-07 NBFU= 677 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 678 678 678 678 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08946334820 -1095.08946334843 -0.000000000222 -1095.08946335 2 1.090456847101e+03 -6.590768532924e+03 2.385879234818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.4757 356.72 0.0000 0.000 89 90 0.70610 -1094.96173424 2 Singlet-A 3.6427 340.37 0.0000 0.000 87 90 0.69895 3 Singlet-A 3.9497 313.91 0.0029 0.000 83 90 -0.13022 86 90 -0.21715 88 90 0.65018 4 Singlet-A 4.3160 287.27 0.0002 0.000 82 90 -0.31779 83 90 0.58776 86 90 0.13047 88 90 0.14954 5 Singlet-A 4.5287 273.78 0.0112 0.000 82 90 0.20833 86 90 0.63000 88 90 0.21049 6 Singlet-A 4.8490 255.69 0.0068 0.000 82 90 0.11613 84 90 0.31586 85 90 0.60569 86 90 -0.10903 7 Singlet-A 4.9043 252.81 0.0002 0.000 84 90 0.61865 85 90 -0.33258 8 Singlet-A 5.1670 239.95 0.0000 0.000 81 90 0.69372 82 90 0.10726 9 Singlet-A 5.5758 222.36 0.2327 0.000 82 90 0.54251 83 90 0.32870 85 90 -0.11132 86 90 -0.13477 89 92 0.16554 10 Singlet-A 5.5887 221.85 0.0554 0.000 82 90 -0.13797 89 92 0.63503 89 93 -0.21675 PT38335S 2024-10-10T13:09:44.000 -19.17137 -19.13464 -19.13456 -19.11045 -14.37142 -10.30659 -10.30654 -10.30344 -10.27477 -10.21419 -10.21337 -10.20101 -10.19735 -10.19731 -10.18951 -10.18930 -10.18869 -10.18529 -10.18153 -10.16664 -10.16661 -10.16503 -10.16440 -10.15881 -1.11531 -1.08922 -1.07318 -1.02616 -0.97475 -0.88736 -0.87782 -0.81325 -0.80917 -0.77809 -0.75016 -0.73536 -0.70288 -0.69729 -0.69229 -0.67758 -0.66647 -0.63761 -0.62612 -0.57958 -0.57417 -0.56701 -0.55914 -0.53357 -0.51015 -0.50214 -0.49603 -0.48793 -0.48757 -0.47370 -0.46964 -0.46420 -0.45752 -0.45663 -0.45502 -0.44447 -0.44283 -0.43511 -0.43175 -0.42752 -0.41951 -0.41214 -0.40698 -0.40440 -0.40215 -0.39644 -0.39090 -0.38626 -0.37941 -0.37543 -0.36991 -0.35656 -0.35577 -0.35403 -0.35284 -0.33975 -0.31468 -0.31378 -0.30619 -0.29547 -0.29346 -0.28676 -0.28262 -0.27321 -0.23977 -0.09925 -0.01039 -0.00748 -0.00324 0.00558 0.00989 0.01175 0.01464 0.01824 0.02059 0.02583 0.03000 0.03360 0.03775 0.03778 0.04273 0.04438 0.04591 0.04938 0.05365 0.05695 0.06070 0.06449 0.06600 0.06960 0.07084 0.07555 0.07719 0.08165 0.08390 0.08621 0.08757 0.09364 0.09600 0.09754 0.10010 0.10412 0.10617 0.10967 0.11534 0.11568 0.11863 0.12377 0.12741 0.12880 0.13134 0.13340 0.13789 0.14260 0.14371 0.14630 0.15114 0.15420 0.15488 0.15654 0.16101 0.16291 0.16521 0.16831 0.16939 0.17031 0.17158 0.17434 0.18043 0.18091 0.18257 0.18604 0.18892 0.19158 0.19266 0.19835 0.20045 0.20134 0.20397 0.20658 0.20750 0.20895 0.21273 0.21381 0.21676 0.21922 0.22018 0.22504 0.22706 0.22787 0.23066 0.23141 0.23420 0.23573 0.23979 0.24230 0.24326 0.24676 0.24897 0.25170 0.25733 0.26118 0.26125 0.26704 0.26860 0.27139 0.27308 0.27419 0.27746 0.27998 0.28382 0.28648 0.28845 0.28901 0.29652 0.29701 0.30059 0.30257 0.30632 0.31079 0.31233 0.31719 0.32001 0.32262 0.32695 0.33139 0.33789 0.34039 0.34341 0.34518 0.34865 0.35241 0.35634 0.35725 0.36535 0.37150 0.37409 0.37788 0.38515 0.38843 0.39320 0.39654 0.40190 0.40442 0.41335 0.41709 0.42061 0.42776 0.43161 0.43602 0.44042 0.44435 0.45280 0.45608 0.46479 0.46835 0.47085 0.47624 0.48039 0.49966 0.50277 0.50922 0.51372 0.51998 0.52805 0.53345 0.54099 0.54331 0.54673 0.55817 0.56246 0.56324 0.56978 0.57024 0.57728 0.58196 0.59317 0.59708 0.60935 0.61330 0.61532 0.61900 0.62153 0.62730 0.63301 0.63496 0.63766 0.64337 0.64777 0.65176 0.65464 0.66180 0.66301 0.66586 0.66625 0.66782 0.67588 0.67748 0.68051 0.68259 0.68604 0.69323 0.69447 0.69852 0.70518 0.70743 0.71266 0.71393 0.71859 0.72288 0.72338 0.72876 0.73083 0.73822 0.74203 0.74680 0.75270 0.75656 0.76005 0.76163 0.76885 0.77405 0.77515 0.78468 0.78964 0.80464 0.81010 0.81799 0.82521 0.83036 0.83790 0.85041 0.86439 0.87767 0.88980 0.90041 0.90171 0.91577 0.92085 0.92605 0.93409 0.94169 0.94503 0.95242 0.97095 0.98199 0.98795 1.00955 1.01234 1.01610 1.01946 1.02722 1.03767 1.05925 1.06843 1.07232 1.08617 1.09197 1.10158 1.11293 1.11908 1.12968 1.13559 1.13994 1.14819 1.15839 1.16353 1.18279 1.19159 1.20214 1.21006 1.21384 1.22464 1.22846 1.24056 1.24745 1.26134 1.27567 1.28368 1.29152 1.29515 1.31443 1.32474 1.33941 1.35254 1.35614 1.35820 1.36355 1.36871 1.37486 1.38014 1.39160 1.40205 1.40406 1.41567 1.42710 1.43691 1.44351 1.45588 1.46161 1.47147 1.47369 1.47497 1.48671 1.49236 1.49723 1.50452 1.51182 1.52328 1.53810 1.54262 1.54502 1.55434 1.55664 1.56436 1.56806 1.57465 1.58358 1.58723 1.59292 1.59575 1.60654 1.61002 1.61369 1.61670 1.61955 1.62998 1.64628 1.64808 1.65226 1.65690 1.66563 1.67423 1.67723 1.68304 1.68506 1.69011 1.69438 1.70717 1.71259 1.71910 1.72331 1.72663 1.72734 1.73750 1.74239 1.74535 1.74787 1.76167 1.76618 1.77295 1.77722 1.78909 1.80202 1.81320 1.81738 1.82246 1.82587 1.83214 1.84505 1.85430 1.86143 1.87428 1.88434 1.88661 1.89220 1.90328 1.90893 1.92237 1.92906 1.94101 1.94769 1.95664 1.96600 1.97948 1.98360 1.98620 1.99921 2.02304 2.02691 2.03515 2.04771 2.05803 2.06553 2.08160 2.08555 2.09120 2.10713 2.12929 2.13716 2.14372 2.15745 2.15988 2.16840 2.17333 2.18200 2.19832 2.20568 2.20754 2.22295 2.23863 2.24622 2.24987 2.26422 2.27267 2.28201 2.30630 2.31560 2.32259 2.32537 2.35296 2.36298 2.38961 2.39533 2.41275 2.41950 2.43434 2.43964 2.45079 2.46349 2.47847 2.48369 2.48711 2.49230 2.49816 2.50161 2.51150 2.51687 2.52120 2.52612 2.52922 2.54384 2.54429 2.54862 2.55583 2.57080 2.57722 2.58419 2.58603 2.58955 2.61918 2.62144 2.63121 2.64461 2.65011 2.65310 2.66447 2.67902 2.67951 2.68891 2.70156 2.70968 2.72110 2.73359 2.74239 2.74654 2.75424 2.75849 2.76354 2.76977 2.78260 2.78906 2.79903 2.80348 2.81541 2.81711 2.82898 2.84120 2.85350 2.86296 2.86388 2.87631 2.87960 2.89307 2.90324 2.90875 2.91069 2.91218 2.92412 2.92860 2.94151 2.94821 2.95598 2.96575 2.97949 3.00870 3.02500 3.02661 3.05830 3.06352 3.07041 3.09067 3.10084 3.11308 3.11622 3.15671 3.16164 3.17122 3.18184 3.20709 3.22034 3.22828 3.24724 3.25615 3.28311 3.29150 3.35504 3.36451 3.37511 3.38288 3.38526 3.39910 3.48452 3.49070 3.49131 3.54285 3.57058 3.59581 3.62480 3.65811 3.67503 3.69523 3.71340 3.72723 3.75614 3.75775 3.78280 3.79267 3.81823 3.82910 3.83451 3.83602 3.83862 3.84417 3.84678 3.84885 3.86107 3.87306 3.88557 3.92867 4.01208 4.07906 4.11969 4.14217 4.15421 4.19178 4.22157 4.26300 4.27445 4.29446 4.31131 4.34628 4.46462 4.56550 4.59525 4.95661 5.01883 5.05579 5.07265 5.07693 5.11120 5.24639 5.27899 5.29259 5.40360 5.66321 5.75415 5.79782 5.89026 23.63751 23.69437 23.81009 23.81975 23.84786 23.85670 23.87227 23.88577 23.88686 23.91353 23.92980 23.93475 23.93839 23.97745 23.98148 23.99325 24.00428 24.19358 24.27132 35.54699 49.92459 50.00571 50.03224 50.07245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.023523 -0.266088 -0.290087 -0.285108 0.194623 0.605418 0.044130 -0.258823 -0.504575 -0.564064 -0.513847 -0.053789 0.571371 -0.351832 -0.547067 -0.754180 0.688849 0.609527 -0.686981 -0.695318 -0.300526 -0.282557 -0.152293 -0.152618 0.180265 0.159250 0.146363 0.139965 0.169378 0.137491 0.151104 0.143515 0.112580 0.200772 0.204465 0.138300 0.144125 0.142267 0.150296 0.150025 0.147888 0.180392 0.183245 0.181525 0.181177 0.154583 0.158583 0.153979 0.157825 -0.00000 -2.0711 1.5397 3.0621 4.0046 -107.5472 -152.5241 -149.7269 -2.4990 0.0668 4.3443 29.0522 -15.9247 -13.1275 -2.4990 0.0668 4.3443 -99.3224 12.4626 4.4991 9.2799 28.2837 36.0005 -19.4545 -7.4546 5.8029 -19.1208 -14026.7298 -1875.5404 -1218.2312 -45.6950 -100.0017 -54.2756 30.6205 -6.3759 -2.1114 -2862.3766 -2765.9942 -530.3502 24.8582 -0.7943 33.0327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Tetramethrin_1RCONF171 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.0894633 RMSD=6.673e-09 PG=C01 [X(C19H25N1O4)] 0 0.0965690553 0.2529658336 0.6303353898 0 1.6346828372 0.8522050494 2.1643891828 0 -2.4167099843 2.4970322098 -0.1740448383 0 -2.588665067 -1.7387128837 1.5674032018 0 -2.1920322485 0.4629863692 0.9310675345 0 3.5307124825 0.8354957551 -0.3661375024 0 3.756124197 -0.4026186721 0.4657158284 0 2.3392110671 -0.0472355993 0.0466234279 0 3.7281274276 2.1930781219 0.2800217503 0 3.8795603227 0.8074186418 -1.8422780909 0 4.3903482904 -1.6478498659 -0.0600873033 0 1.372393114 0.4013012608 1.0711715469 0 5.6950224948 -1.7967424396 -0.3180512337 0 -0.9301004532 0.671357987 1.5596180098 0 6.2580504042 -3.1002180154 -0.8217707402 0 6.7050321129 -0.6952697596 -0.1256007887 0 -4.0149491994 0.6803559826 -0.4840311447 0 -4.0647199456 -0.5590058839 0.0247161061 0 -5.0056914115 1.254707055 -1.4402350087 0 -5.1292176383 -1.5630354553 -0.2661252185 0 -5.8768049372 0.1262168935 -2.0260450039 0 -6.3281806108 -0.8692210968 -0.941855204 0 -2.808915931 1.3791984855 0.0584682072 0 -2.8937304132 -0.7575062315 0.9338656605 0 3.940094704 -0.1917983004 1.5171598327 0 1.8980993422 -0.6276615322 -0.7550659132 0 3.1130871503 2.9507880888 -0.2161332503 0 4.7754244569 2.496634747 0.1784810307 0 3.4719855253 2.1859299273 1.3388190888 0 4.9286686304 1.0844822976 -1.9865205333 0 3.2629705813 1.5250677309 -2.3917712017 0 3.7359249953 -0.1814288672 -2.2803439208 0 3.7285576597 -2.4969096459 -0.218191549 0 -0.8044505433 1.7287152373 1.7880830619 0 -0.8675186302 0.0695036542 2.4652190332 0 5.4840283293 -3.8604028818 -0.9456232449 0 7.0140217264 -3.4907710425 -0.1303688292 0 6.7594670934 -2.9593806265 -1.7867113799 0 7.4729682792 -1.0021461904 0.5941170119 0 6.2537886505 0.2301395075 0.2321991798 0 7.2262068761 -0.4831081197 -1.0664136986 0 -5.6264069719 1.9907409101 -0.9135785721 0 -4.4872930864 1.8116848204 -2.2264768247 0 -4.7150751287 -2.3442765694 -0.9160901534 0 -5.4268182536 -2.0713235845 0.6559254003 0 -6.7459246577 0.5534238687 -2.5326570626 0 -5.2987643675 -0.4112954563 -2.7867665629 0 -6.9969093973 -1.619214987 -1.3718119612 0 -6.9038168569 -0.3308853396 -0.1798484343 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0966,.253,.6303;1.6347,.8522,2.1644;-2.4167,2.497,-.174;-2.5887,-1.7387,1.5674;-2.192,.463,.9311;3.5307,.8355,-.3661;3.7561,-.4026,.4657;2.3392,-.0472,.0466;3.7281,2.1931,.28;3.8796,.8074,-1.8423;4.3903,-1.6479,-.0601;1.3724,.4013,1.0712;5.695,-1.7967,-.3181;-.9301,.6714,1.5596;6.258,-3.1002,-.8218;6.705,-.6953,-.1256;-4.0149,.6804,-.484;-4.0647,-.559,.0247;-5.0057,1.2547,-1.4402;-5.1292,-1.563,-.2661;-5.8768,.1262,-2.026;-6.3282,-.8692,-.9419;-2.8089,1.3792,.0585;-2.8937,-.7575,.9339;3.9401,-.1918,1.5172;1.8981,-.6277,-.7551;3.1131,2.9508,-.2161;4.7754,2.4966,.1785;3.472,2.1859,1.3388;4.9287,1.0845,-1.9865;3.263,1.5251,-2.3918;3.7359,-.1814,-2.2803;3.7286,-2.4969,-.2182;-.8045,1.7287,1.7881;-.8675,.0695,2.4652;5.484,-3.8604,-.9456;7.014,-3.4908,-.1304;6.7595,-2.9594,-1.7867;7.473,-1.0021,.5941;6.2538,.2301,.2322;7.2262,-.4831,-1.0664;-5.6264,1.9907,-.9136;-4.4873,1.8117,-2.2265;-4.7151,-2.3443,-.9161;-5.4268,-2.0713,.6559;-6.7459,.5534,-2.5327;-5.2988,-.4113,-2.7868;-6.9969,-1.6192,-1.3718;-6.9038,-.3309,-.1798; 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 Tetramethrin_1R CONF171 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 47 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1305 A 1161 A 1161 1667 1305 89 89 2019.3927304595 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497428026 0.000000 2.253487 0.000000 3.464020 4.958580 0.000000 3.472083 4.990583 4.582984 0.000000 2.317810 4.039347 2.325746 2.325881 0.000000 3.622933 3.162084 6.178142 6.914616 5.879737 0.000000 3.721456 2.993424 6.849902 6.576870 6.028797 1.508548 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2.439421 3.477724 2.317926 7.548177 7.903445 6.417658 7.926370 8.011508 8.732084 5.614266 10.022331 3.700388 10.951773 10.813825 0.000000 4.282803 6.249233 3.477760 2.439330 2.317952 7.732270 7.834829 6.424385 8.268471 8.274320 8.525312 5.619560 9.843884 3.700751 10.664609 10.771663 1.340641 0.000000 5.596768 7.566366 3.138381 4.883489 3.763851 8.613920 9.118596 7.606142 8.950945 8.905583 9.930519 6.907635 11.183735 5.094100 12.092136 11.944527 1.491903 2.514173 0.000000 5.604494 7.582291 4.883680 3.138008 3.763654 8.986509 8.990632 7.627115 9.636349 9.447825 9.522173 6.922277 10.826887 5.094942 11.503980 11.866854 2.514335 1.491918 3.055072 0.000000 6.538625 8.631874 4.585077 5.215620 4.736610 9.579131 9.964028 8.475197 10.091808 9.781844 10.603148 7.887921 11.854206 6.133844 12.614074 12.751045 2.480198 2.821135 1.541266 2.551427 0.000000 6.708837 8.718902 5.217355 4.586542 4.731843 10.021741 10.192751 8.762216 10.583005 10.383634 10.782886 8.060108 12.075050 6.145732 12.782996 13.059907 2.821672 2.480675 2.551163 1.541266 1.539514 0.000000 3.168166 4.945523 1.207245 3.470845 1.407629 6.377052 6.814725 5.342103 6.591238 6.976782 7.810665 4.411938 9.085446 2.506878 10.151348 9.739225 1.495728 2.309723 2.662223 3.761104 3.914984 4.294329 0.000000 3.170974 4.961037 3.470884 1.207146 1.407832 6.745453 6.675753 5.354938 7.278905 7.485548 7.405299 4.422838 8.741509 2.507800 9.608624 9.657256 2.309764 1.495718 3.761082 2.662003 4.294272 3.914876 2.310632 0.000000 3.969504 2.612235 7.106261 6.709707 6.194774 2.183972 1.088037 2.178578 2.695010 3.505413 2.193290 2.672782 3.003934 4.946276 4.393452 3.255307 8.249130 8.151030 9.532348 9.344133 10.441597 10.580318 7.081310 6.881964 0.000000 2.437284 3.283689 5.359000 5.172944 4.556505 2.226549 2.234549 1.083596 3.518093 2.677251 2.781202 2.161082 3.996793 3.878650 5.012700 4.848443 6.062055 6.013983 7.188539 7.106136 7.914092 8.231945 5.181247 5.082419 3.085892 0.000000 4.134505 3.500945 5.548542 7.594893 5.970722 2.161336 3.481918 3.107422 1.094792 2.797474 4.775271 3.344705 5.405166 4.969553 6.846332 5.118985 7.485689 7.993596 8.383894 9.397483 9.595423 10.210616 6.133141 7.152328 3.682947 3.817322 0.000000 5.208638 4.063525 7.200769 8.607967 7.297093 2.145996 3.086608 3.524741 1.095120 2.781994 4.169167 4.094868 4.418743 6.147535 5.875665 3.742206 9.000470 9.354610 9.991639 10.713568 11.133230 11.656508 7.667156 8.365164 3.117292 4.348763 1.767863 0.000000 3.953699 2.415796 6.087879 7.224026 5.934298 2.175775 2.746567 2.817796 1.089363 3.490815 4.183085 2.768542 4.852710 4.660584 6.354028 4.571480 7.851352 8.127944 8.970024 9.518996 10.147148 10.515640 6.460638 7.024966 2.429922 3.844186 1.769659 1.772533 0.000000 5.557746 5.304182 7.696425 8.781293 7.720295 2.154511 3.098353 3.481343 2.794190 1.094622 3.386233 4.739548 3.416511 6.860827 4.542644 3.128259 9.077945 9.360938 9.950825 10.541830 10.847953 11.472791 8.008686 8.550527 3.857713 3.692190 3.148604 2.589380 3.793810 0.000000 4.558231 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2.518460 3.062463 1.757622 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0293,-.3652,-.5846;1.5608,-1.2552,-1.9777;-2.6529,-2.3186,.4101;-2.4869,1.6615,-1.856;-2.2599,-.4618,-.9342;3.3885,-1.0388,.5936;3.7201,.0652,-.3795;2.2718,-.1401,.0326;3.5078,-2.4779,.1307;3.7008,-.8449,2.0654;4.4254,1.3233,.0065;1.3026,-.6519,-.9596;5.7303,1.4184,.2879;-.9999,-.8311,-1.4882;6.3692,2.7359,.6422;6.6662,.2376,.2702;-4.1289,-.3765,.4342;-4.0798,.7881,-.2281;-5.181,-.7577,1.4209;-5.0793,1.8885,-.1024;-5.9865,.491,1.8299;-6.3402,1.3669,.6142;-2.9607,-1.2165,.0254;-2.8752,.7915,-1.1146;3.9157,-.29,-1.3891;1.8517,.5658,.7393;2.8294,-3.124,.6972;4.5287,-2.8338,.3053;3.2798,-2.5896,-.9286;4.7242,-1.1692,2.279;3.0222,-1.4444,2.6797;3.6148,.1992,2.3703;3.8202,2.2271,.0338;-.9419,-1.9149,-1.5772;-.8728,-.3555,-2.4597;5.6468,3.5547,.6429;7.1677,2.9845,-.0668;6.835,2.6873,1.6337;7.4716,.3989,-.4559;6.1613,-.6945,.0167;7.1474,.114,1.2475;-5.8376,-1.5129,.9704;-4.7226,-1.2422,2.2882;-4.6288,2.7178,.4576;-5.3175,2.293,-1.0908;-6.8957,.19,2.3564;-5.3922,1.0825,2.536;-6.9662,2.2079,.9232;-6.9322,.7742,-.0931; 0.5120134 0.0857610 0.0826386 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1161 RedAO= T EigKep= 1.05D-06 NBF= 1161 NBsUse= 1160 1.00D-06 EigRej= 5.30D-07 NBFU= 1160 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= 1224 1224 1224 1224 1224 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.09558883490 -1095.16216555306 -0.066576718155 -1095.16212843113 0.000037121931 -1095.16241006073 -0.000281629605 -1095.16248882432 -0.000078763584 -1095.16249316026 -0.000004335945 -1095.16249362561 -0.000000465343 -1095.16249366908 -0.000000043472 -1095.16249367034 -0.000000001256 -1095.16249367031 0.000000000029 -1095.16249367033 -0.000000000024 -1095.16249367 11 1.090157964176e+03 -6.590853831063e+03 2.386190385560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412148966 LenY= 1410444636 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.77331 5.78034 5.78111 5.78931 5.79431 5.80092 5.80215 5.81307 5.81486 5.83506 5.84912 5.86106 5.86832 5.86876 5.88510 5.90633 5.92662 5.93361 5.97494 6.00727 6.01910 6.06164 6.09200 6.20498 6.20524 6.33827 6.35026 6.36402 6.45306 6.58530 6.72806 6.79214 6.82964 6.94810 6.97435 7.06858 7.12983 7.15215 7.15734 7.17639 7.19207 7.20273 7.21556 7.22115 7.24936 7.27329 7.28806 7.29465 7.29761 7.30064 7.30422 7.33628 7.35228 7.35627 7.36745 7.37847 7.38081 7.39902 7.40203 7.42454 7.43142 7.44372 7.45119 7.45827 7.46862 7.49149 7.51655 7.52989 7.53249 7.54739 7.58524 7.59272 7.60706 7.63445 7.64392 7.65362 7.66062 7.68384 7.70723 7.71591 7.72337 7.74698 7.75705 7.76958 7.77775 7.79387 7.81579 7.82284 7.85172 7.88267 7.90456 7.94538 7.95577 7.95806 7.98029 7.99270 8.02967 8.04272 8.05548 8.06291 8.07671 8.08081 8.09744 8.10724 8.11876 8.11985 8.13157 8.14611 8.15196 8.16127 8.21366 8.24966 8.27225 8.31915 8.33000 8.33946 8.39374 8.45710 8.46343 8.49754 8.52328 8.58260 8.59137 8.61275 8.67129 8.69210 8.73974 8.76890 8.83464 9.06372 9.09455 10.54087 10.64186 10.87494 11.34107 11.52273 14.38500 14.38615 14.42636 14.43873 14.44242 14.45521 14.47454 14.49329 14.57438 14.68017 14.68323 14.70322 14.81902 14.84778 14.86234 14.98621 15.05551 15.07259 15.09420 15.25791 24.19690 24.20670 24.33444 24.43742 24.44083 24.44285 24.44933 24.45275 24.52185 24.52884 24.57180 24.61345 24.67628 24.75188 25.12618 25.15281 25.19368 25.73753 25.74948 36.13429 50.24651 50.45830 50.47079 50.51047 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.507072 -0.750835 -0.789675 -0.787091 -0.801851 0.716360 0.135198 -0.503502 -0.452195 -0.459059 -0.710665 0.636301 0.515285 0.329475 -0.511954 -0.611717 0.074592 0.005126 0.066810 0.106350 -0.323755 -0.344471 0.604710 0.593962 0.142553 0.117633 0.141958 0.141298 0.176035 0.133407 0.140697 0.138634 0.125849 0.179763 0.176876 0.129229 0.155593 0.153440 0.151185 0.172493 0.157359 0.168175 0.149554 0.168402 0.150010 0.131775 0.167886 0.131471 0.168400 -0.00000 -2.0693 1.5542 3.0583 4.0063 -107.7030 -152.3024 -149.3748 -2.4680 -0.0102 4.2740 28.7570 -15.8423 -12.9147 -2.4680 -0.0102 4.2740 -100.4346 11.8373 3.7670 8.7072 27.7735 34.7412 -19.3993 -7.3673 5.4455 -19.1668 -14028.3495 -1874.1629 -1215.7655 -45.4244 -97.7866 -53.7440 29.7557 -6.6338 -1.6167 -2862.8989 -2761.8505 -528.9861 24.9360 -1.1149 32.7849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-10-10T00:00:00.000 0 Single Point Tetramethrin_1R CONF171 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1624937 RMSD=4.006e-09 Dipole=-0.8109801,-0.3971542,-1.2919107 Quadrupole=21.4271539,-12.6286598,-8.7984941,-0.6109968,1.2044244,2.7655549 PG=C01 [X(C19H25N1O4)] 0 0.0965690553 0.2529658336 0.6303353898 0 1.6346828372 0.8522050494 2.1643891828 0 -2.4167099843 2.4970322098 -0.1740448383 0 -2.588665067 -1.7387128837 1.5674032018 0 -2.1920322485 0.4629863692 0.9310675345 0 3.5307124825 0.8354957551 -0.3661375024 0 3.756124197 -0.4026186721 0.4657158284 0 2.3392110671 -0.0472355993 0.0466234279 0 3.7281274276 2.1930781219 0.2800217503 0 3.8795603227 0.8074186418 -1.8422780909 0 4.3903482904 -1.6478498659 -0.0600873033 0 1.372393114 0.4013012608 1.0711715469 0 5.6950224948 -1.7967424396 -0.3180512337 0 -0.9301004532 0.671357987 1.5596180098 0 6.2580504042 -3.1002180154 -0.8217707402 0 6.7050321129 -0.6952697596 -0.1256007887 0 -4.0149491994 0.6803559826 -0.4840311447 0 -4.0647199456 -0.5590058839 0.0247161061 0 -5.0056914115 1.254707055 -1.4402350087 0 -5.1292176383 -1.5630354553 -0.2661252185 0 -5.8768049372 0.1262168935 -2.0260450039 0 -6.3281806108 -0.8692210968 -0.941855204 0 -2.808915931 1.3791984855 0.0584682072 0 -2.8937304132 -0.7575062315 0.9338656605 0 3.940094704 -0.1917983004 1.5171598327 0 1.8980993422 -0.6276615322 -0.7550659132 0 3.1130871503 2.9507880888 -0.2161332503 0 4.7754244569 2.496634747 0.1784810307 0 3.4719855253 2.1859299273 1.3388190888 0 4.9286686304 1.0844822976 -1.9865205333 0 3.2629705813 1.5250677309 -2.3917712017 0 3.7359249953 -0.1814288672 -2.2803439208 0 3.7285576597 -2.4969096459 -0.218191549 0 -0.8044505433 1.7287152373 1.7880830619 0 -0.8675186302 0.0695036542 2.4652190332 0 5.4840283293 -3.8604028818 -0.9456232449 0 7.0140217264 -3.4907710425 -0.1303688292 0 6.7594670934 -2.9593806265 -1.7867113799 0 7.4729682792 -1.0021461904 0.5941170119 0 6.2537886505 0.2301395075 0.2321991798 0 7.2262068761 -0.4831081197 -1.0664136986 0 -5.6264069719 1.9907409101 -0.9135785721 0 -4.4872930864 1.8116848204 -2.2264768247 0 -4.7150751287 -2.3442765694 -0.9160901534 0 -5.4268182536 -2.0713235845 0.6559254003 0 -6.7459246577 0.5534238687 -2.5326570626 0 -5.2987643675 -0.4112954563 -2.7867665629 0 -6.9969093973 -1.619214987 -1.3718119612 0 -6.9038168569 -0.3308853396 -0.1798484343