Gaussian 16 GINC-HAMILTON16 APULGAR Optimization Tetramethrin_RR CONF197 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:-.3521,.4348,-.5661;-1.8561,.9418,-2.1347;2.4157,2.4843,-.1891;2.0476,-1.9567,-1.1144;1.9174,.3376,-.8815;-3.6305,1.5035,.4203;-4.0356,.2297,-.2389;-2.5765,.4551,.097;-3.7002,2.7888,-.3668;-3.9188,1.6882,1.891;-4.8187,-.8135,.4722;-1.6024,.6447,-.9959;-4.6727,-2.1292,.3102;.6797,.577,-1.5341;-5.5301,-3.1069,1.0553;-3.6638,-2.7382,-.6145;3.8058,.5951,.4081;3.6989,-.7051,.1354;4.8926,1.2125,1.2082;4.6597,-1.75,.5688;5.6638,.1199,1.9518;5.949,-1.0865,1.0569;2.6632,1.3116,-.2198;2.4769,-.9235,-.6841;-4.2504,.3262,-1.3007;-2.1893,-.0835,.9544;-2.9653,3.5103,-.0047;-3.5315,2.643,-1.431;-4.6881,3.2376,-.2465;-4.9292,2.075,2.0403;-3.8342,.7578,2.4524;-3.2231,2.4053,2.3297;-5.5894,-.4615,1.1523;.6827,1.5845,-1.9503;.5511,-.1442,-2.3415;-6.2344,-2.61,1.7216;-6.1026,-3.7323,.366;-4.9195,-3.7855,1.6562;-4.1537,-3.4006,-1.3327;-3.0984,-1.9998,-1.1787;-2.9517,-3.3558,-.0606;5.5573,1.7736,.5434;4.4817,1.9479,1.9036;4.2067,-2.3504,1.3644;4.8584,-2.4461,-.2491;6.5977,.5276,2.3415;5.0811,-.204,2.8191;6.5602,-1.8148,1.5917;6.5363,-.7636,.1924; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500967/Gau-1014243.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500967/" 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_RR CONF197 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 1.3386 1.422 1.204 1.1989 1.1988 1.4196 1.3938 1.3937 1.4903 1.5214 1.5088 1.51 1.5141 1.4856 1.0877 1.4763 1.084 1.0917 1.0873 1.0917 1.0921 1.0899 1.0912 1.3336 1.0865 1.4987 1.4979 1.09 1.0902 1.0894 1.0927 1.0929 1.093 1.0877 1.0933 1.3328 1.4841 1.4877 1.4842 1.4874 1.5302 1.0949 1.0923 1.5299 1.0949 1.0923 1.5289 1.091 1.0939 1.0909 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 116.3245 124.5342 124.5959 110.5024 118.997 118.9081 120.5435 115.0575 113.2735 122.1251 114.1836 120.4181 113.1859 115.1771 121.7312 114.9474 119.3913 116.4715 114.4336 111.0315 112.9064 109.5433 107.9873 107.5085 107.6643 110.6773 112.4861 110.4977 107.6839 107.585 107.721 125.2362 116.4868 118.2478 122.6334 111.0053 126.3605 121.3704 123.3507 115.2786 107.628 110.7521 110.6311 109.2081 109.3759 109.2119 112.109 111.0686 111.0261 107.9466 107.948 106.5064 110.4923 113.2236 110.8283 107.6756 106.4062 107.9227 125.0912 108.7795 126.1293 125.1095 108.774 126.1114 109.512 109.2998 110.3538 110.7935 111.1573 105.6585 109.4743 109.2952 110.3468 110.7758 111.2205 105.6631 111.9005 109.7653 109.1611 110.1384 109.2601 106.4594 111.8208 109.8141 109.1707 110.1414 109.2607 106.4822 125.8182 128.2325 105.9467 125.8224 128.2083 105.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.2 179.4885 179.0746 59.7629 -61.4797 -87.3138 32.978 152.444 85.0576 -154.6506 -35.1846 -5.4682 175.0803 -178.7684 1.7802 5.6611 -175.1948 178.9563 -1.8997 -139.7967 6.5735 5.5 151.8702 -0.7001 144.7909 -142.1735 3.3175 -151.9687 -30.5266 89.4433 -81.216 40.2261 160.196 60.8876 -177.6703 -57.7004 -85.8714 34.6341 155.061 -154.426 -33.9206 86.5063 61.304 -178.1905 -57.7636 136.3721 -7.8054 -5.6396 -149.8171 -144.1045 37.9021 -71.4737 110.5329 69.8308 -108.1627 128.877 -51.4487 -161.6447 18.0295 -16.7759 162.8983 -178.8039 0.9845 -0.8426 178.9457 -0.9892 119.8687 -121.8191 179.2063 -59.9358 58.3765 -123.8823 -3.0129 118.4213 55.9178 176.7873 -61.7786 -0.9754 179.8115 179.005 -0.208 -13.8732 107.6704 -136.5487 166.1497 -72.3067 43.4743 179.6298 -0.9365 -0.39 179.0437 -14.2096 107.2858 -136.9344 164.8681 -73.6365 42.1433 -179.6046 1.2786 1.1923 -177.9245 43.7458 166.3447 -77.322 -76.894 45.7049 162.0382 165.942 -71.4591 44.8742 44.033 166.6156 -76.9905 -76.5653 46.0173 162.4112 166.2366 -71.1808 45.2131 -61.6727 175.9316 59.2986 175.9411 53.5454 -63.0876 59.3379 -63.0579 -179.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2055.3319482643 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= 1.58D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 8.86D-07 NBFU= 677 Berny optimization. local minimum Step number 21 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00137 0.00257 0.00299 0.00645 0.00651 0.00660 0.00783 0.00859 0.01215 0.01317 0.01371 0.01389 0.01397 0.01403 0.01555 0.01780 0.02050 0.02178 0.02438 0.02474 0.02485 0.02858 0.02969 0.02983 0.03569 0.04288 0.04440 0.04464 0.04572 0.04691 0.04913 0.05133 0.05333 0.05587 0.05614 0.05829 0.05830 0.05918 0.06021 0.06959 0.07065 0.07074 0.07101 0.07331 0.07393 0.07550 0.08197 0.08228 0.09196 0.09212 0.09224 0.09747 0.10568 0.11289 0.11375 0.12217 0.12310 0.13756 0.15658 0.15891 0.15967 0.15997 0.15998 0.16000 0.16000 0.16001 0.16002 0.16016 0.16026 0.16044 0.16050 0.16320 0.18608 0.18628 0.19026 0.19725 0.21694 0.22503 0.23152 0.24301 0.24412 0.24490 0.24878 0.24948 0.24995 0.24997 0.25029 0.25141 0.25239 0.26862 0.28332 0.28670 0.28887 0.29901 0.31143 0.31487 0.31859 0.32126 0.32590 0.32659 0.33206 0.33403 0.33796 0.33890 0.34255 0.34282 0.34365 0.34401 0.34441 0.34473 0.34493 0.34523 0.34546 0.34550 0.34580 0.34587 0.34639 0.34693 0.34705 0.34769 0.34793 0.34836 0.34869 0.34934 0.35053 0.35087 0.35205 0.35445 0.35547 0.35781 0.40415 0.44031 0.45505 0.45959 0.54144 0.57701 0.59838 0.99970 1.05385 1.05479 -1.98076621e-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 2.56741 2.73288 2.29066 2.28123 2.28145 2.69344 2.66023 2.66015 2.83349 2.90524 2.86698 2.86922 2.89785 2.81765 2.05529 2.78893 2.04576 2.06876 2.05852 2.06887 2.06954 2.06334 2.06725 2.53059 2.05531 2.84714 2.84675 2.05817 2.05802 2.06377 2.07186 2.07202 2.07152 2.05907 2.07167 2.53348 2.81921 2.82658 2.81940 2.82635 2.91240 2.07389 2.06760 2.91266 2.07381 2.06762 2.90931 2.06536 2.07160 2.06538 2.07164 2.01246 2.17385 2.17143 1.92512 2.07349 2.07916 2.09262 2.00800 1.98137 2.15051 1.98533 2.10295 1.94679 2.01690 2.13000 2.01628 2.07040 2.03971 1.99387 1.93143 1.95639 1.91019 1.88895 1.88187 1.89310 1.92468 1.96061 1.92393 1.88404 1.88168 1.88656 2.18288 2.03307 2.06691 2.13629 1.93464 2.21220 2.12240 2.15095 2.00983 1.87753 1.91210 1.91104 1.91296 1.91537 1.93396 1.95621 1.93334 1.93259 1.88854 1.89002 1.85975 1.92693 1.97205 1.92775 1.88715 1.85911 1.88672 2.18275 1.90105 2.19937 2.18297 1.90089 2.19929 1.91429 1.90329 1.91970 1.93242 1.94706 1.84576 1.91535 1.90200 1.92033 1.93302 1.94647 1.84527 1.95131 1.91720 1.90141 1.92409 1.90318 1.86440 1.95170 1.91715 1.90161 1.92418 1.90278 1.86412 2.18939 2.24546 1.84832 2.18887 2.24572 1.84852 -0.01195 3.11869 -3.08826 1.11662 -1.00766 -1.49184 0.58592 2.71351 1.46180 -2.74363 -0.61604 -0.13202 3.01491 -3.10850 0.03842 0.13766 -3.01586 3.11442 -0.03910 -2.45510 0.13462 0.09084 2.68055 -0.03691 2.52304 -2.49751 0.06245 -2.68017 -0.56966 1.53149 -1.44486 0.66565 2.76680 1.02537 3.13588 -1.04615 -1.50557 0.59683 2.70192 -2.70909 -0.60669 1.49840 1.07008 -3.11070 -1.00561 2.34682 -0.15265 -0.10398 -2.60346 -2.60793 0.56181 -1.33031 1.83944 1.09455 -2.01889 2.34785 -0.80528 -2.73448 0.39557 -0.21889 2.91117 -3.11494 0.02865 -0.00200 3.14159 -0.01001 2.10119 -2.12258 3.12973 -1.04225 1.01716 -2.12785 -0.01208 2.10372 1.01563 3.13139 -1.03599 -0.01584 3.13478 3.13139 -0.00118 -0.24829 1.87055 -2.39594 2.88671 -1.27763 0.73907 3.12471 -0.02244 -0.01118 3.12485 -0.24197 1.87746 -2.39000 2.88906 -1.27469 0.74104 -3.12967 0.02438 0.02106 -3.10808 0.76609 2.90800 -1.33854 -1.33514 0.80676 2.84341 2.89749 -1.24379 0.79286 0.76006 2.90232 -1.34446 -1.34064 0.80162 2.83802 2.89260 -1.24833 0.78807 -1.06888 3.07606 1.03497 3.07633 0.93808 -1.10301 1.03472 -1.10353 3.13857 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00005 -0.00031 -0.00033 -0.00031 0.00005 0.00005 0.00007 -0.00002 -0.00003 -0.00001 -0.00005 -0.00006 0.00001 0.00001 0.00006 0.00006 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00000 0.00001 0.00011 0.00012 0.00011 0.00013 0.00013 0.00012 0.00010 0.00011 0.00010 0.00011 0.00012 0.00011 0.00010 0.00011 0.00011 0.00013 0.00013 0.00013 0.00002 0.00000 0.00004 0.00002 -0.00015 -0.00015 -0.00016 -0.00016 -0.00019 -0.00019 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 2.56744 2.73292 2.29064 2.28123 2.28145 2.69343 2.66023 2.66015 2.83348 2.90525 2.86698 2.86922 2.89786 2.81765 2.05529 2.78892 2.04576 2.06876 2.05852 2.06887 2.06954 2.06334 2.06725 2.53059 2.05531 2.84714 2.84675 2.05816 2.05802 2.06377 2.07186 2.07202 2.07152 2.05907 2.07167 2.53349 2.81921 2.82658 2.81940 2.82635 2.91240 2.07389 2.06760 2.91265 2.07381 2.06762 2.90931 2.06536 2.07160 2.06538 2.07164 2.01245 2.17384 2.17143 1.92512 2.07350 2.07916 2.09262 2.00799 1.98137 2.15051 1.98534 2.10294 1.94678 2.01691 2.12998 2.01628 2.07039 2.03970 1.99389 1.93144 1.95639 1.91019 1.88895 1.88187 1.89309 1.92469 1.96062 1.92393 1.88403 1.88167 1.88655 2.18288 2.03308 2.06690 2.13629 1.93463 2.21221 2.12240 2.15095 2.00984 1.87754 1.91209 1.91102 1.91298 1.91538 1.93396 1.95621 1.93334 1.93260 1.88854 1.89001 1.85974 1.92693 1.97205 1.92775 1.88715 1.85910 1.88671 2.18275 1.90105 2.19937 2.18296 1.90089 2.19930 1.91429 1.90328 1.91970 1.93242 1.94707 1.84575 1.91536 1.90200 1.92034 1.93301 1.94647 1.84526 1.95131 1.91721 1.90141 1.92409 1.90318 1.86439 1.95170 1.91716 1.90161 1.92419 1.90278 1.86412 2.18939 2.24545 1.84833 2.18888 2.24571 1.84853 -0.01189 3.11874 -3.08857 1.11629 -1.00796 -1.49178 0.58597 2.71358 1.46177 -2.74366 -0.61605 -0.13207 3.01485 -3.10849 0.03843 0.13772 -3.01580 3.11441 -0.03911 -2.45512 0.13462 0.09082 2.68057 -0.03694 2.52303 -2.49751 0.06246 -2.68006 -0.56954 1.53161 -1.44474 0.66578 2.76693 1.02547 3.13599 -1.04605 -1.50546 0.59695 2.70203 -2.70898 -0.60658 1.49851 1.07021 -3.11057 -1.00548 2.34684 -0.15265 -0.10394 -2.60344 -2.60809 0.56166 -1.33047 1.83928 1.09436 -2.01908 2.34786 -0.80529 -2.73449 0.39555 -0.21889 2.91115 -3.11494 0.02866 -0.00200 -3.14158 -0.01001 2.10119 -2.12258 3.12972 -1.04227 1.01715 -2.12789 -0.01212 2.10368 1.01560 3.13137 -1.03602 -0.01583 3.13479 3.13139 -0.00118 -0.24829 1.87055 -2.39595 2.88672 -1.27762 0.73907 3.12470 -0.02245 -0.01120 3.12483 -0.24198 1.87744 -2.39002 2.88905 -1.27471 0.74102 -3.12966 0.02438 0.02107 -3.10808 0.76608 2.90800 -1.33855 -1.33515 0.80677 2.84341 2.89749 -1.24378 0.79286 0.76006 2.90233 -1.34446 -1.34063 0.80163 2.83803 2.89261 -1.24831 0.78809 -1.06887 3.07605 1.03497 3.07633 0.93807 -1.10302 1.03473 -1.10353 3.13857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001714 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.958476e-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 1.3586 1.4462 1.2122 1.2072 1.2073 1.4253 1.4077 1.4077 1.4994 1.5374 1.5171 1.5183 1.5335 1.491 1.0876 1.4758 1.0826 1.0947 1.0893 1.0948 1.0952 1.0919 1.0939 1.3391 1.0876 1.5066 1.5064 1.0891 1.0891 1.0921 1.0964 1.0965 1.0962 1.0896 1.0963 1.3407 1.4919 1.4958 1.492 1.4956 1.5412 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 18 115.3054 124.5524 124.4136 110.3011 118.8021 119.1269 119.8983 115.0497 113.5244 123.2153 113.7508 120.4903 111.5428 115.5598 122.0402 115.5243 118.6253 116.8667 114.2404 110.6628 112.0927 109.4456 108.229 107.8234 108.4668 110.2758 112.3347 110.2331 107.9473 107.8123 108.0918 125.0697 116.4865 118.425 122.4005 110.8464 126.7497 121.6046 123.2404 115.1549 107.5748 109.5553 109.4947 109.6045 109.7425 110.8076 112.0827 110.772 110.7295 108.2055 108.2901 106.5557 110.4048 112.9899 110.4521 108.1256 106.5189 108.1009 125.0625 108.9223 126.0144 125.0748 108.9128 126.0101 109.6808 109.0502 109.9905 110.7195 111.5585 105.754 109.7417 108.9765 110.0269 110.7537 111.5243 105.7259 111.8018 109.8477 108.9426 110.2423 109.0441 106.8223 111.8242 109.8449 108.9543 110.2475 109.0214 106.8065 125.4427 128.6554 105.9011 125.4131 128.6703 105.9126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.6848 178.688 -176.9442 63.9776 -57.7344 -85.4759 33.5708 155.4727 83.7549 -157.1984 -35.2965 -7.564 172.7415 -178.104 2.2016 7.8873 -172.7962 178.4431 -2.2404 -140.6669 7.7129 5.2045 153.5843 -2.1149 144.5596 -143.0966 3.5779 -153.5625 -32.639 87.7482 -82.7845 38.1389 158.5261 58.7495 179.6729 -59.9399 -86.2628 34.1959 154.8086 -155.2193 -34.7606 85.8521 61.3113 -178.2301 -57.6173 134.4629 -8.7465 -5.9578 -149.1672 -149.4235 32.1895 -76.2209 105.3921 62.7132 -115.6739 134.5217 -46.1392 -156.6744 22.6648 -12.5415 166.7976 -178.4732 1.6415 -0.1147 -180.0001 -0.5737 120.3894 -121.6151 179.3203 -59.7166 58.2789 -121.9168 -0.6924 120.5344 58.1911 179.4155 -59.3577 -0.9075 179.6097 179.4153 -0.0675 -14.2262 107.1747 -137.277 165.3963 -73.2029 42.3455 179.0328 -1.286 -0.6406 179.0407 -13.8639 107.5704 -136.9367 165.5312 -73.0345 42.4585 -179.3167 1.3968 1.2066 -178.08 43.8937 166.6159 -76.6929 -76.4981 46.2241 162.9154 166.0139 -71.2639 45.4273 43.5482 166.2905 -77.0321 -76.813 45.9293 162.6066 165.7337 -71.524 45.1533 -61.2421 176.2451 59.2992 176.2607 53.748 -63.198 59.2853 -63.2275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0495767510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.000000 2.231552 0.000000 3.464592 4.941013 0.000000 3.432011 4.968089 4.551320 0.000000 2.293413 4.021870 2.309999 2.309794 0.000000 3.586473 3.161028 6.155482 6.824141 5.816648 0.000000 3.703644 2.975109 6.834076 6.523188 5.988552 1.490312 0.000000 2.321232 2.395123 5.396483 5.354130 4.600749 1.521351 1.514074 0.000000 4.097633 3.152362 6.126071 7.491056 6.150688 1.508797 2.584096 2.631349 0.000000 4.508847 4.584591 6.714702 7.610230 6.600972 1.510040 2.583988 2.557473 2.521335 0.000000 4.752518 4.318969 7.978048 7.139298 6.966528 2.604402 1.485642 2.603324 3.864107 3.013508 0.000000 1.338632 1.204000 4.492203 4.483737 3.535014 2.618470 2.581822 1.476288 3.064896 3.845649 3.824430 0.000000 5.099955 4.831304 8.472276 6.871795 7.136885 3.780820 2.504368 3.334349 5.058697 4.199938 1.333617 4.339062 0.000000 1.421970 2.631419 2.908688 2.909871 1.419561 4.822446 4.902266 3.643981 5.043617 5.840618 6.015898 2.345668 6.274836 0.000000 6.479512 6.329760 9.795204 7.965662 8.430982 5.026634 3.878317 4.725404 6.334791 5.127076 2.470967 5.805948 1.498729 7.670604 0.000000 4.586655 4.372715 8.025939 5.786240 6.378222 4.366170 3.014575 3.447497 5.532594 5.092638 2.493758 3.979810 1.497933 5.540967 2.531267 0.000000 4.273466 6.216386 2.420355 3.452657 2.301152 7.491507 7.876424 6.391363 7.858249 7.941187 8.738913 5.587608 8.905915 3.680331 10.063859 8.243203 0.000000 4.266392 6.222887 3.453153 2.419767 2.301096 7.660199 7.799725 6.381861 8.197929 8.175526 8.524899 5.586161 8.493658 3.680588 9.580659 7.674957 1.332771 0.000000 5.591028 7.536171 3.115275 4.851006 3.739521 8.564331 9.097872 7.589173 8.877003 8.850585 9.947589 6.882195 10.171913 5.066806 11.283280 9.599037 1.484091 2.500595 0.000000 5.583877 7.550587 4.851737 3.114318 3.739214 8.906978 8.954288 7.579429 9.558449 9.335948 9.525011 6.884516 9.343696 5.067337 10.291259 8.465083 2.500887 1.484186 3.039631 0.000000 6.529164 8.597955 4.552379 5.175947 4.702174 9.520674 9.944265 8.453112 10.009170 9.710277 10.627439 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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:.3103,-.6368,-.4702;1.8887,-1.2851,-1.9427;-2.593,-2.4963,-.0119;-1.9205,1.7893,-1.4895;-1.9467,-.4771,-.9684;3.653,-1.5702,.6638;3.9885,-.2962,-.0522;2.5224,-.6034,.2758;3.8091,-2.8864,-.0743;3.9265,-1.6747,2.1536;4.6861,.8484,.6008;1.5942,-.8897,-.8353;4.5171,2.1373,.279;-.6803,-.8575,-1.5005;5.2897,3.2312,.9692;3.5547,2.6042,-.7817;-3.8977,-.4565,.283;-3.7007,.7974,-.1486;-5.0483,-.9036,1.1207;-4.6093,1.9497,.1211;-5.7707,.3244,1.7083;-5.9589,1.434,.6578;-2.7776,-1.3191,-.2052;-2.4372,.8422,-.9476;4.1975,-.4308,-1.1111;2.0784,-.0521,1.0949;3.132,-3.6423,.3364;3.6021,-2.7861,-1.1391;4.8335,-3.253,.0468;4.9585,-1.9969,2.3283;3.7787,-.7242,2.6703;3.263,-2.4157,2.609;5.4029,.599,1.3798;-.6986,-1.9129,-1.7685;-.4459,-.2421,-2.3679;5.9621,2.8387,1.735;5.8875,3.8,.2473;4.6084,3.9474,1.4437;4.085,3.17,-1.5566;3.0229,1.7848,-1.2644;2.8117,3.2859,-.3515;-5.7329,-1.4973,.5015;-4.6982,-1.5787,1.9074;-4.1314,2.6183,.8484;-4.7397,2.5448,-.7878;-6.7382,.0245,2.119;-5.1801,.7188,2.5434;-6.5309,2.2632,1.0818;-6.5469,1.0382,-.1785; 0.4007242 0.1034768 0.0932325 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= 682 682 682 682 682 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= 1.65D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.40D-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= 682 682 682 682 682 MxSgAt= 49 MxSgA2= 49. 1 -1.07146778e+00 5.93459204e-01 1.13786441e+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 0.005485751 -0.003335318 0.012148915 -0.003266269 0.004150764 -0.013616916 -0.004257890 0.015519858 -0.000070662 -0.006757951 -0.013595949 -0.006411333 -0.004883629 0.001336738 -0.004492604 -0.002667907 0.005692716 0.002140811 -0.007289856 -0.002807906 -0.003681108 0.008539534 -0.003951362 0.001341855 -0.000010763 0.003350698 -0.002741407 -0.000293637 0.000253484 0.004374440 -0.002094612 0.001827010 0.000784077 -0.009935897 -0.001270320 0.006374515 -0.000532415 -0.001476144 0.000092037 0.005452997 0.002347944 -0.011905150 -0.002136668 -0.001524736 0.002027500 0.002890613 -0.000717930 -0.002662313 0.001684930 0.004341443 0.001653844 0.000616283 -0.004846441 0.000088032 0.000005952 0.003518916 0.001216610 -0.000050971 -0.003580003 -0.001112288 0.003358024 0.000935919 0.003866274 0.004319535 -0.002420702 0.000864061 0.005947298 -0.004460878 0.002786055 0.006420424 0.002162216 0.004277493 0.001543305 0.000200330 -0.000462662 0.000841293 0.000312718 -0.001096174 0.001590009 0.001237827 0.000972926 0.001248265 -0.001612727 -0.001534582 -0.002088782 0.000678756 0.000678658 -0.001978879 0.000781067 -0.000117466 -0.000017904 -0.001361494 0.000415451 0.001420064 0.001548557 0.000436977 -0.000381115 0.000638222 0.000723114 -0.001316324 0.000855426 0.001483403 -0.001475588 -0.001265161 0.001043790 -0.001192712 0.001042169 0.001103213 -0.000977766 -0.001430843 -0.001785587 0.001666337 -0.001538339 0.001015358 -0.001208272 -0.001438187 -0.001121350 0.000556572 0.001263981 -0.000369274 0.001146212 -0.001322925 0.001319823 0.000863886 0.000885469 -0.001254288 -0.001037271 0.001273894 0.000220904 -0.000970624 -0.000884041 0.001182991 -0.000576851 -0.000901970 -0.001213643 0.001375436 0.000598109 0.000701950 -0.001224141 -0.000759036 0.001039459 0.001016615 -0.001118923 0.000744384 0.000635359 0.000867105 -0.001470111 0.015519858 0.003625083 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.08953041138 -1095.08953193904 -0.000001527666 -1095.08953192014 0.000000018908 -1095.08953196086 -0.000000040721 -1095.08953196289 -0.000000002032 -1095.08953196313 -0.000000000242 -1095.08953196310 0.000000000031 -1095.08953196312 -0.000000000016 -1095.08953196323 -0.000000000113 -1095.08953196 9 1.090454226743e+03 -6.641020371834e+03 2.411024901988e+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) PT150462.300S Wed Oct 9 21:48:34 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.016295 -0.239425 -0.289673 -0.285899 0.170379 0.412057 -0.284212 0.397649 -0.520032 -0.484121 -0.242460 -0.548375 0.458224 -0.290740 -0.507884 -0.755697 0.681676 0.602011 -0.676658 -0.688424 -0.307192 -0.285873 -0.128730 -0.166969 0.182754 0.161112 0.142744 0.161376 0.139418 0.143057 0.143871 0.149216 0.112139 0.201306 0.199899 0.134568 0.145666 0.141539 0.147529 0.158853 0.154620 0.179605 0.182466 0.180375 0.179956 0.153750 0.158031 0.152946 0.157275 -0.00000 -19.17126 -19.13491 -19.13488 -19.11028 -14.37162 -10.30684 -10.30684 -10.30322 -10.27493 -10.21446 -10.21365 -10.20065 -10.19766 -10.19755 -10.18977 -10.18955 -10.18830 -10.18551 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4.29415 4.31065 4.35364 4.46437 4.56218 4.59969 4.95711 5.01848 5.05731 5.07075 5.07883 5.12571 5.24721 5.28386 5.29269 5.41205 5.66046 5.75438 5.79849 5.89496 23.63735 23.69739 23.81253 23.81952 23.84847 23.85645 23.87493 23.88147 23.88707 23.91357 23.92980 23.93809 23.94156 23.96745 23.98866 23.99337 24.00187 24.19327 24.26763 35.54619 49.92578 50.00543 50.03451 50.07225 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 0.002963 -0.237147 -0.288577 -0.284367 0.184363 0.456364 -0.282877 0.424198 -0.519169 -0.471838 -0.295196 -0.614074 0.480797 -0.278651 -0.514578 -0.753398 0.666115 0.610424 -0.676441 -0.698541 -0.301376 -0.284696 -0.122196 -0.183932 0.184151 0.162000 0.140819 0.163538 0.140301 0.144884 0.142290 0.149932 0.113905 0.202819 0.199830 0.135418 0.145425 0.141932 0.148850 0.160622 0.153839 0.180511 0.183384 0.181190 0.180993 0.154621 0.158644 0.153992 0.157940 -0.00000 -1.06861022e+00 7.05265844e-01 1.13388133e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7161 1.7926 2.8820 4.3471 -117.2444 -151.6312 -146.8391 -3.0551 1.2687 1.4721 21.3272 -13.0596 -8.2675 -3.0551 1.2687 1.4721 -137.1724 18.5380 -1.3838 23.7017 26.6080 34.4602 -18.7952 -4.2825 7.4160 -18.3721 -11883.6878 -2715.7723 -1183.4669 -79.3856 -52.2619 -43.5404 18.2559 5.7875 -6.1148 -2494.3759 -2274.7071 -648.2093 -16.7824 -17.1282 31.8488 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1095.089532 1.974E-9 3.688E-6 15.9587944,-9.9803049,-5.9784895,-1.826283,0.1442597,-0.7830156 C01 [X(C19H25N1O4)] 1.0334592 -0.5618427 1.2414948 -0.000010874 -0.000004442 0.000011049 0.000000790 -0.000004139 0.000010779 0.000000786 -0.000003950 0.000001422 0.000002445 0.000003621 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Gaussian 16 GINC-HAMILTON16 APULGAR Optimization Tetramethrin_RR CONF197 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:-.3443,.5874,-.5172;-1.8728,1.0473,-2.1086;2.5095,2.5409,-.1477;1.9622,-1.888,-1.1903;1.9329,.4205,-.91;-3.7434,1.5691,.3847;-4.0306,.221,-.2054;-2.5835,.5892,.1438;-3.8903,2.7977,-.4933;-4.0775,1.8236,1.8438;-4.7359,-.8624,.5376;-1.6165,.7758,-.9554;-4.5345,-2.1743,.36;.6829,.7184,-1.5268;-5.3169,-3.2049,1.1317;-3.5236,-2.7309,-.6084;3.8327,.5689,.4096;3.6723,-.7269,.1052;4.9421,1.1235,1.2385;4.587,-1.8267,.529;5.6594,-.022,1.9791;5.9062,-1.2315,1.0592;2.7197,1.3538,-.2088;2.4423,-.8796,-.7319;-4.1994,.24,-1.2796;-2.164,.1354,1.0326;-3.2417,3.6054,-.1391;-3.6397,2.5905,-1.5329;-4.9243,3.1549,-.4503;-5.1204,2.1421,1.9444;-3.9357,.9354,2.4629;-3.444,2.6209,2.2435;-5.4869,-.5469,1.2583;.6956,1.7402,-1.9035;.4926,.0112,-2.3328;-6.0252,-2.7476,1.8259;-5.8768,-3.8576,.4516;-4.6441,-3.8541,1.7045;-4.0139,-3.3848,-1.339;-2.9857,-1.9562,-1.1542;-2.7879,-3.3492,-.081;5.6415,1.6624,.5866;4.5507,1.8702,1.9359;4.091,-2.4248,1.304;4.7626,-2.511,-.3066;6.605,.338,2.3923;5.0422,-.3383,2.8281;6.4736,-2.0005,1.5895;6.5208,-.914,.2087; Optimization Tetramethrin_RR CONF197 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 1.3586 1.4462 1.2122 1.2072 1.2073 1.4253 1.4077 1.4077 1.4994 1.5374 1.5171 1.5183 1.5335 1.491 1.0876 1.4758 1.0826 1.0947 1.0893 1.0948 1.0952 1.0919 1.0939 1.3391 1.0876 1.5066 1.5064 1.0891 1.0891 1.0921 1.0964 1.0965 1.0962 1.0896 1.0963 1.3407 1.4919 1.4958 1.492 1.4956 1.5412 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 18 115.3054 124.5524 124.4136 110.3011 118.8021 119.1269 119.8983 115.0497 113.5244 123.2153 113.7508 120.4903 111.5428 115.5598 122.0402 115.5243 118.6253 116.8667 114.2404 110.6628 112.0927 109.4456 108.229 107.8234 108.4668 110.2758 112.3347 110.2331 107.9473 107.8123 108.0918 125.0697 116.4865 118.425 122.4005 110.8464 126.7497 121.6046 123.2404 115.1549 107.5748 109.5553 109.4947 109.6045 109.7425 110.8076 112.0827 110.772 110.7295 108.2055 108.2901 106.5557 110.4048 112.9899 110.4521 108.1256 106.5189 108.1009 125.0625 108.9223 126.0144 125.0748 108.9128 126.0101 109.6808 109.0502 109.9905 110.7195 111.5585 105.754 109.7417 108.9765 110.0269 110.7537 111.5243 105.7259 111.8018 109.8477 108.9426 110.2423 109.0441 106.8223 111.8242 109.8449 108.9543 110.2475 109.0214 106.8065 125.4427 128.6554 105.9011 125.4131 128.6703 105.9126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.6848 178.688 -176.9442 63.9776 -57.7344 -85.4759 33.5708 155.4727 83.7549 -157.1984 -35.2965 -7.564 172.7415 -178.104 2.2016 7.8873 -172.7962 178.4431 -2.2404 -140.6669 7.7129 5.2045 153.5843 -2.1149 144.5596 -143.0966 3.5779 -153.5625 -32.639 87.7482 -82.7845 38.1389 158.5261 58.7495 179.6729 -59.9399 -86.2628 34.1959 154.8086 -155.2193 -34.7606 85.8521 61.3113 -178.2301 -57.6173 134.4629 -8.7465 -5.9578 -149.1672 -149.4235 32.1895 -76.2209 105.3921 62.7132 -115.6739 134.5217 -46.1392 -156.6744 22.6648 -12.5415 166.7976 -178.4732 1.6415 -0.1147 179.9999 -0.5737 120.3894 -121.6151 179.3203 -59.7166 58.2789 -121.9168 -0.6924 120.5344 58.1911 179.4155 -59.3577 -0.9075 179.6097 179.4153 -0.0675 -14.2262 107.1747 -137.277 165.3963 -73.2029 42.3455 179.0328 -1.286 -0.6406 179.0407 -13.8639 107.5704 -136.9367 165.5312 -73.0345 42.4585 -179.3167 1.3968 1.2066 -178.08 43.8937 166.6159 -76.6929 -76.4981 46.2241 162.9154 166.0139 -71.2639 45.4273 43.5482 166.2905 -77.0321 -76.813 45.9293 162.6066 165.7337 -71.524 45.1533 -61.2421 176.2451 59.2992 176.2607 53.748 -63.198 59.2853 -63.2275 179.8265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00100 0.00132 0.00211 0.00228 0.00254 0.00262 0.00269 0.00309 0.00422 0.00437 0.00765 0.00819 0.01254 0.01362 0.01543 0.01808 0.01897 0.01990 0.02109 0.02231 0.02345 0.02535 0.02660 0.02862 0.03170 0.03541 0.03875 0.03939 0.04050 0.04097 0.04338 0.04506 0.04557 0.04587 0.04601 0.04662 0.04727 0.05107 0.05553 0.05575 0.05618 0.05751 0.05791 0.05964 0.06098 0.06113 0.06504 0.07003 0.07179 0.07639 0.08027 0.08148 0.08531 0.09268 0.09936 0.10036 0.10381 0.11966 0.12003 0.12116 0.12241 0.12510 0.12627 0.13404 0.13724 0.13952 0.14182 0.14479 0.14525 0.14576 0.14714 0.15062 0.15505 0.15857 0.16080 0.17428 0.17508 0.18379 0.18701 0.19031 0.20490 0.20770 0.20812 0.21018 0.21789 0.22224 0.22960 0.23689 0.24181 0.24192 0.24406 0.25169 0.25251 0.25731 0.26469 0.27266 0.29926 0.29933 0.30060 0.30359 0.31476 0.31667 0.31706 0.31932 0.32046 0.32204 0.32314 0.32362 0.32455 0.32490 0.32627 0.32670 0.32813 0.32992 0.33321 0.33329 0.33413 0.33515 0.33576 0.33709 0.33884 0.33967 0.34092 0.34096 0.34169 0.34241 0.34512 0.34717 0.34801 0.35288 0.35356 0.35637 0.38142 0.39902 0.44096 0.50171 0.61323 0.83334 0.84419 0.85794 Angle between quadratic step and forces= 79.82 degrees. 1 2 0.00082299 0.00000023 0.00000010 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 2.56741 2.73288 2.29066 2.28123 2.28145 2.69344 2.66023 2.66015 2.83349 2.90524 2.86698 2.86922 2.89785 2.81765 2.05529 2.78893 2.04576 2.06876 2.05852 2.06887 2.06954 2.06334 2.06725 2.53059 2.05531 2.84714 2.84675 2.05817 2.05802 2.06377 2.07186 2.07202 2.07152 2.05907 2.07167 2.53348 2.81921 2.82658 2.81940 2.82635 2.91240 2.07389 2.06760 2.91266 2.07381 2.06762 2.90931 2.06536 2.07160 2.06538 2.07164 2.01246 2.17385 2.17143 1.92512 2.07349 2.07916 2.09262 2.00800 1.98137 2.15051 1.98533 2.10295 1.94679 2.01690 2.13000 2.01628 2.07040 2.03971 1.99387 1.93143 1.95639 1.91019 1.88895 1.88187 1.89310 1.92468 1.96061 1.92393 1.88404 1.88168 1.88656 2.18288 2.03307 2.06691 2.13629 1.93464 2.21220 2.12240 2.15095 2.00983 1.87753 1.91210 1.91104 1.91296 1.91537 1.93396 1.95621 1.93334 1.93259 1.88854 1.89002 1.85975 1.92693 1.97205 1.92775 1.88715 1.85911 1.88672 2.18275 1.90105 2.19937 2.18297 1.90089 2.19929 1.91429 1.90329 1.91970 1.93242 1.94706 1.84576 1.91535 1.90200 1.92033 1.93302 1.94647 1.84527 1.95131 1.91720 1.90141 1.92409 1.90318 1.86440 1.95170 1.91715 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10.181027 11.181880 11.415354 8.550561 8.181895 2.952583 3.399618 4.922833 4.587625 4.115653 2.799217 2.460550 3.895954 0.000000 2.081357 2.668101 2.648524 3.908583 2.063838 4.997002 5.246761 4.033464 4.912948 6.068907 6.498736 2.678599 6.913773 1.089135 8.355658 6.282465 4.069896 4.356902 5.318455 5.812371 6.543710 6.690254 2.668021 3.359637 5.157615 4.401583 4.700477 4.433400 5.974597 6.985287 6.415813 5.925351 7.310973 0.000000 2.080545 2.592048 3.904170 2.659350 2.065483 5.268356 5.002883 3.991241 5.509762 6.450900 6.028189 2.632489 6.107237 1.089057 7.489740 5.159648 4.357536 4.074243 5.812938 5.322829 6.729809 6.508264 3.357640 2.675425 4.814161 4.289408 5.628090 4.936431 6.539765 7.371642 6.592645 6.576455 6.997202 1.793031 0.000000 6.991745 6.864635 10.232505 8.580975 8.991786 5.090902 4.112981 5.080216 6.378550 4.968827 2.622162 6.291703 2.167904 8.261419 1.092099 3.490573 10.496765 10.054047 11.645249 10.730732 11.999233 12.051714 9.870829 9.040456 4.680071 4.883525 7.208919 6.742972 6.421204 4.974098 4.282060 5.971360 2.335611 8.900399 8.208911 0.000000 7.162782 6.829679 10.565561 8.247682 9.008180 5.831406 4.524913 5.542097 7.009395 6.119786 3.206284 6.449630 2.154922 8.239124 1.096383 2.816158 10.670986 10.055156 11.936517 10.659387 12.252754 12.087396 10.074429 8.914991 4.754028 5.483250 7.936531 7.107850 7.134109 6.228746 5.548555 7.148453 3.429850 8.948650 7.955457 1.772825 0.000000 6.569028 6.800294 9.772525 7.475838 8.268332 5.653764 4.542098 5.140577 7.045925 5.707630 3.212556 6.138191 2.154452 7.728272 1.096465 2.804840 9.648642 9.027712 10.811593 9.523996 10.996532 10.890550 9.220016 8.062361 5.085730 4.745358 7.810882 7.281754 7.338117 6.019933 4.900717 6.607339 3.442011 8.533881 7.591195 1.773838 1.757665 0.000000 5.469897 4.981969 8.893188 6.162455 7.073083 5.252208 3.779790 4.476333 6.241254 6.104212 3.225709 4.817145 2.149999 6.239496 2.799009 1.096200 8.958692 8.260000 10.352739 8.938299 10.765304 10.430567 8.310981 6.951796 3.629977 4.630120 7.134314 5.990178 6.662261 6.523172 5.755426 7.016212 4.119376 6.983099 5.729638 3.803626 2.626792 3.143294 0.000000 3.721969 3.342231 7.171862 4.948502 5.468197 3.920525 2.594637 2.885481 4.884096 4.946417 2.668649 3.062358 2.176877 4.555344 3.495583 1.089613 7.437251 6.886705 8.835231 7.758674 9.396708 9.191916 6.663453 5.549896 2.512351 3.135636 5.659269 4.609129 5.511498 5.563705 4.727358 5.718789 3.749949 5.270404 4.166339 4.329596 3.814727 3.811133 1.769771 0.000000 4.653868 4.927230 7.922170 5.091984 6.097831 5.031903 3.782322 3.950152 6.258533 5.667965 3.218936 4.376291 2.150654 5.539112 2.808473 1.096281 7.708700 6.974578 9.027717 7.555095 9.309758 9.020642 7.243444 5.820449 4.038719 3.711020 6.969614 6.173676 6.855914 6.300626 5.113452 6.440198 4.114779 6.431033 5.208083 3.805032 3.175472 2.624638 1.756950 1.769560 0.000000 6.180942 8.006696 3.334697 5.412958 4.187626 9.387540 9.810921 8.306545 9.659687 9.801262 10.680206 7.472771 10.877577 5.472235 12.003090 10.233670 2.121046 3.133403 1.097454 3.645414 2.185502 2.944129 3.043844 4.293583 10.116808 7.965997 9.122137 9.565283 10.720911 10.857846 9.786321 9.284970 11.365382 5.537965 6.144993 12.533717 12.773394 11.724987 11.063846 9.515987 9.829344 0.000000 5.623600 7.635225 2.992901 5.531542 4.129679 8.443298 8.996885 7.466589 8.832389 8.628796 9.780763 6.898681 10.068887 5.317602 11.125367 9.635284 2.130446 3.296683 1.094127 3.955799 2.193527 3.496685 2.866936 4.373113 9.463737 6.993830 8.248526 8.923819 9.854911 9.674969 8.554019 8.035791 10.346698 5.442445 6.176277 11.540588 11.989348 10.833598 10.568487 8.999377 9.228515 1.747441 0.000000 5.662408 7.698594 5.409871 3.322873 4.201842 8.841665 8.674047 7.414866 9.705942 9.223044 8.996822 6.922723 8.680619 5.432150 9.441807 7.857103 3.135062 2.120165 3.649550 1.097411 2.947734 2.186021 4.294953 3.041506 9.083374 6.764183 9.602840 9.641885 10.746426 10.301359 8.778564 9.116955 9.760364 6.258152 5.666501 10.134790 10.106313 8.860385 8.578876 7.506213 7.077594 4.429821 4.365525 0.000000 5.977028 7.741868 5.533798 3.001875 4.118863 9.459218 9.208333 7.986192 10.153222 10.077638 9.677342 7.205269 9.326970 5.344288 10.205205 8.294599 3.295874 2.131000 3.953366 1.094137 3.496269 2.193227 4.372521 2.868068 9.425054 7.534892 10.075028 9.905925 11.223056 11.153113 9.757470 10.009353 10.552596 6.096150 5.357217 10.999026 10.751035 9.712595 8.880099 7.814261 7.600190 4.357402 4.926303 1.747090 0.000000 7.537998 9.624705 5.298806 6.272678 5.722036 10.613030 10.948898 9.463016 11.159201 10.799240 11.554106 8.887758 11.598745 7.111666 12.500975 11.000564 3.416197 3.868578 2.171066 3.497225 1.092940 2.174637 4.784733 5.345246 11.411801 8.876188 10.679046 11.199825 12.204085 11.871900 10.557915 10.306179 12.177143 7.439228 7.732781 13.013975 13.310382 12.024593 11.855130 10.479726 10.389420 2.437781 2.603115 3.890735 4.335377 0.000000 6.408075 8.608632 4.853847 5.294869 4.921165 9.316436 9.582846 8.137448 10.032718 9.423985 10.056460 7.739154 10.058612 6.251838 10.881488 9.534565 2.852238 3.072742 2.161911 2.776430 1.096242 2.161785 4.180957 4.441424 10.129960 7.441680 9.642649 10.147556 11.058083 10.498248 9.075212 9.006405 10.647502 6.752932 6.888875 11.370833 11.715738 10.365744 10.423975 9.106312 8.879135 3.063677 2.432152 2.753366 3.824244 1.757768 0.000000 7.590768 9.624297 6.273453 5.300244 5.720787 10.889479 10.885501 9.530375 11.609039 11.225549 11.316073 8.923753 11.077847 7.115885 11.860666 10.261973 3.868880 3.416489 3.496905 2.171157 2.174712 1.092951 5.345746 4.785027 11.276725 8.915194 11.349055 11.537153 12.674761 12.317000 10.850633 10.961028 12.052990 7.718788 7.429940 12.523260 12.540948 11.271733 10.976314 9.849298 9.507050 3.887801 4.335927 2.436792 2.604459 2.476028 2.519092 0.000000 7.064836 8.925802 5.306064 4.866966 4.907370 10.561809 10.620372 9.227863 11.075223 11.067611 11.261631 8.392062 11.127921 6.305434 12.092643 10.240095 3.076583 2.856572 2.775691 2.162199 2.161511 1.096266 4.445898 4.185724 10.884428 8.786761 10.763525 10.888156 12.164725 12.160252 10.855483 10.767286 12.059057 6.740944 6.607234 12.781971 12.744606 11.642060 10.930731 9.660166 9.626323 2.748441 3.823174 3.063621 2.430465 2.518489 3.062481 1.757616 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:.3103,-.6368,-.4702;1.8887,-1.2851,-1.9427;-2.593,-2.4963,-.0119;-1.9205,1.7893,-1.4895;-1.9467,-.4771,-.9684;3.653,-1.5702,.6638;3.9885,-.2962,-.0522;2.5224,-.6034,.2758;3.8091,-2.8864,-.0743;3.9265,-1.6747,2.1536;4.6861,.8484,.6008;1.5942,-.8897,-.8353;4.5171,2.1373,.279;-.6803,-.8575,-1.5005;5.2897,3.2312,.9692;3.5547,2.6042,-.7817;-3.8977,-.4565,.283;-3.7007,.7974,-.1486;-5.0483,-.9036,1.1207;-4.6093,1.9497,.1211;-5.7707,.3244,1.7083;-5.9589,1.434,.6578;-2.7776,-1.3191,-.2052;-2.4372,.8422,-.9476;4.1975,-.4308,-1.1111;2.0784,-.0521,1.0949;3.132,-3.6423,.3364;3.6021,-2.7861,-1.1391;4.8335,-3.253,.0468;4.9585,-1.9969,2.3283;3.7787,-.7242,2.6703;3.263,-2.4157,2.609;5.4029,.599,1.3798;-.6986,-1.9129,-1.7685;-.4459,-.2421,-2.3679;5.9621,2.8387,1.735;5.8875,3.8,.2473;4.6084,3.9474,1.4437;4.085,3.17,-1.5566;3.0229,1.7848,-1.2644;2.8117,3.2859,-.3515;-5.7329,-1.4973,.5015;-4.6982,-1.5787,1.9074;-4.1314,2.6183,.8484;-4.7397,2.5448,-.7878;-6.7382,.0245,2.119;-5.1801,.7188,2.5434;-6.5309,2.2632,1.0818;-6.5469,1.0382,-.1785; 0.4007242 0.1034768 0.0932325 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= 1.65D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.40D-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= 682 682 682 682 682 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08953196319 -1095.08953196 1 1.090454225706e+03 -6.641020371768e+03 2.411024902959e+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. 15261 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= 710000000 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 68.48% of shell-pairs survive, threshold= 0.20 IRatSp=68. 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= 2.84D+02 4.84D+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= 1.17D+02 2.13D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 1.23D+00 1.38D-01. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 4.96D-03 8.07D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 1.54D-05 2.74D-04. 120 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 2.15D-08 7.58D-06. 39 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 2.47D-11 3.20D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 2.93D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 897 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.788 0.937 264.366 -5.576 -13.446 195.393 323.528 6.299 415.178 -11.463 -33.516 304.224 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98225.800S 2024-10-10T03:22:40.000 -19.17126 -19.13491 -19.13488 -19.11028 -14.37162 -10.30684 -10.30684 -10.30322 -10.27493 -10.21446 -10.21365 -10.20065 -10.19766 -10.19755 -10.18977 -10.18955 -10.18830 -10.18551 -10.18049 -10.16684 -10.16546 -10.16409 -10.16220 -10.15771 -1.11516 -1.08944 -1.07346 -1.02593 -0.97493 -0.88707 -0.87805 -0.81194 -0.80937 -0.77836 -0.75008 -0.73398 -0.70376 -0.69467 -0.69211 -0.67784 -0.66655 -0.63831 -0.62637 -0.58112 -0.57447 -0.56723 -0.55583 -0.52796 -0.51382 -0.50311 -0.49849 -0.48849 -0.48755 -0.47321 -0.47025 -0.46499 -0.45756 -0.45689 -0.45520 -0.44474 -0.43824 -0.43387 -0.43204 -0.42411 -0.41938 -0.41240 -0.40797 -0.40492 -0.40312 -0.39510 -0.38789 -0.38686 -0.37952 -0.37165 -0.36890 -0.35677 -0.35580 -0.35430 -0.35310 -0.33802 -0.31612 -0.31354 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1.94850 1.95796 1.96864 1.97438 1.98244 1.98894 2.00443 2.01049 2.02635 2.03010 2.03826 2.05852 2.07072 2.07526 2.08491 2.09104 2.10419 2.12967 2.13782 2.15104 2.15861 2.16806 2.17346 2.17796 2.19151 2.19925 2.20527 2.20914 2.22474 2.23671 2.24834 2.25098 2.26487 2.27212 2.28133 2.30029 2.31401 2.31860 2.32242 2.36128 2.37331 2.38990 2.39611 2.41677 2.42040 2.43431 2.43696 2.45794 2.46204 2.46611 2.48560 2.48593 2.49902 2.50152 2.50577 2.51498 2.51899 2.52189 2.52849 2.53273 2.54189 2.54644 2.54701 2.55740 2.56412 2.57852 2.57864 2.58589 2.60118 2.60706 2.61884 2.63191 2.63941 2.64452 2.65376 2.65806 2.66437 2.68170 2.70028 2.70172 2.70915 2.71463 2.73403 2.74422 2.74812 2.74985 2.75467 2.76436 2.76795 2.77318 2.78825 2.79860 2.80215 2.81273 2.81928 2.82977 2.85139 2.85427 2.86195 2.86492 2.87927 2.89118 2.89626 2.90165 2.90384 2.90841 2.91510 2.93117 2.93331 2.94057 2.95132 2.95860 2.97814 2.99517 2.99714 3.00805 3.02326 3.06286 3.06848 3.07199 3.08526 3.10194 3.11495 3.11991 3.13321 3.16130 3.17374 3.18052 3.20396 3.21660 3.22839 3.24716 3.25315 3.29006 3.29829 3.35444 3.36419 3.36582 3.38243 3.38386 3.39921 3.46518 3.48847 3.49164 3.54223 3.56967 3.59200 3.62387 3.66020 3.67309 3.70158 3.71367 3.72723 3.75596 3.76069 3.78351 3.78915 3.81718 3.83105 3.83414 3.83743 3.83802 3.84049 3.84223 3.84677 3.86147 3.87280 3.89249 3.92918 4.01177 4.08301 4.11945 4.14558 4.15866 4.19244 4.22143 4.26364 4.27715 4.29415 4.31065 4.35364 4.46437 4.56218 4.59969 4.95711 5.01848 5.05731 5.07075 5.07883 5.12571 5.24721 5.28386 5.29269 5.41205 5.66046 5.75438 5.79849 5.89496 23.63735 23.69739 23.81253 23.81952 23.84847 23.85645 23.87493 23.88147 23.88707 23.91357 23.92980 23.93809 23.94156 23.96745 23.98866 23.99337 24.00187 24.19327 24.26763 35.54619 49.92578 50.00543 50.03451 50.07225 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 0.002963 -0.237147 -0.288577 -0.284367 0.184363 0.456364 -0.282877 0.424198 -0.519169 -0.471838 -0.295196 -0.614074 0.480797 -0.278651 -0.514578 -0.753398 0.666115 0.610424 -0.676441 -0.698541 -0.301376 -0.284696 -0.122196 -0.183932 0.184151 0.162000 0.140819 0.163538 0.140301 0.144884 0.142290 0.149932 0.113905 0.202819 0.199830 0.135418 0.145425 0.141932 0.148850 0.160622 0.153839 0.180511 0.183384 0.181190 0.180993 0.154621 0.158644 0.153992 0.157940 -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 0.002963 -0.237147 -0.288577 -0.284367 0.184363 0.456364 -0.098726 0.586198 -0.074512 -0.034732 -0.181291 -0.614074 0.480797 0.123998 -0.091803 -0.290086 0.666115 0.610424 -0.312545 -0.336358 0.011890 0.027236 -0.122196 -0.183932 -0.00000 -1.06860999e+00 7.05266341e-01 1.13388140e+00 2.64788070e+02 9.37463892e-01 2.64365527e+02 -5.57565549e+00 -1.34462046e+01 1.95393135e+02 -2.8808 -1.1191 -0.0006 0.0004 0.0007 3.5784 7.2887 18.6092 22.3181 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 7.2751 18.6015 22.3154 25.4943 39.3808 72.9955 85.0284 100.2343 116.8853 119.4475 126.8692 133.0140 140.0713 180.1289 187.1404 206.2017 219.4717 230.1791 237.9664 251.4299 271.8958 286.7069 289.2357 295.6942 295.8784 338.1005 352.5219 362.5988 398.6249 419.2505 441.9437 464.8153 466.2829 482.6404 515.5513 519.0678 553.4751 575.9865 614.3779 658.8708 662.0962 728.6705 754.2135 773.3235 779.5650 789.5322 828.4365 830.9993 838.5123 848.8819 864.4413 872.8842 916.0079 924.1703 941.0338 954.4673 964.6755 978.7999 980.8649 986.9342 992.5590 1007.4207 1011.8128 1042.4642 1057.5291 1072.6172 1087.9518 1091.6561 1099.7176 1101.9328 1109.8792 1143.2471 1154.5108 1162.8511 1174.3134 1183.0931 1193.1403 1215.5365 1226.3747 1247.5132 1250.3940 1261.6713 1298.3773 1315.1428 1346.4580 1359.7051 1366.7561 1370.2813 1377.0986 1382.3122 1410.9362 1413.4377 1414.5910 1417.2080 1421.3428 1429.3736 1431.7316 1458.2298 1469.6359 1472.9127 1474.6950 1483.7964 1485.9085 1491.0798 1493.0406 1494.8737 1495.2128 1495.9239 1501.1356 1514.3252 1515.1612 1711.3744 1717.1234 1759.3614 1776.4379 1833.0816 3002.4931 3009.6099 3010.2693 3010.7285 3015.6320 3016.2526 3020.3100 3023.8553 3045.1924 3050.2325 3060.0359 3060.8868 3069.8291 3072.9392 3074.5256 3075.2665 3090.1272 3094.0148 3098.5605 3112.0259 3123.3153 3125.1118 3128.9486 3149.3228 3174.7391 4.2925 4.8452 4.5571 3.0765 4.9477 3.8152 4.9417 2.4832 3.7103 1.7965 2.0383 3.8265 4.4792 3.0731 1.2979 1.4073 3.7496 3.6251 2.2915 1.9028 1.8214 1.9830 2.5343 3.1470 2.7119 5.3626 2.9358 3.4713 2.4812 2.4278 3.2131 2.8296 2.8981 3.5952 5.8394 2.9509 2.8675 3.1732 6.4090 6.2718 4.5077 4.1357 5.0724 4.1851 4.7542 5.2704 2.4966 2.1348 2.2965 1.9449 3.7266 2.7191 1.6376 2.9529 2.3632 4.2662 1.4061 1.4741 2.6683 4.7908 1.8638 1.2631 1.5512 2.2455 1.6861 2.2064 1.6945 3.9367 1.9664 1.6930 1.4304 1.8732 1.1367 2.0418 2.7047 1.7204 2.2262 2.3932 2.3851 2.2603 1.8020 1.2750 1.2276 1.8052 1.2894 1.4727 1.4277 1.3395 1.5298 1.5643 1.6568 1.6702 3.1549 1.9990 1.2387 1.4447 1.3297 2.1551 1.1016 1.0456 1.0774 1.0498 1.0918 1.0468 1.0479 1.0629 1.0895 1.0774 1.0913 1.0675 1.1568 9.0519 6.6479 11.3064 12.9560 12.4601 1.0380 1.0725 1.0709 1.0408 1.0375 1.0660 1.0385 1.0614 1.0994 1.0987 1.0898 1.0916 1.1015 1.0946 1.1041 1.1004 1.0557 1.0997 1.1007 1.0872 1.0958 1.0881 1.0969 1.1130 1.0888 0.0001 0.0010 0.0013 0.0012 0.0045 0.0120 0.0211 0.0147 0.0299 0.0151 0.0193 0.0399 0.0518 0.0587 0.0268 0.0353 0.1064 0.1132 0.0765 0.0709 0.0793 0.0960 0.1249 0.1621 0.1399 0.3612 0.2150 0.2689 0.2323 0.2514 0.3697 0.3602 0.3712 0.4934 0.9145 0.4684 0.5175 0.6203 1.4253 1.6041 1.1643 1.2938 1.7000 1.4746 1.7023 1.9357 1.0095 0.8686 0.9514 0.8258 1.6407 1.2207 0.8096 1.4859 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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_RR CONF197 gas Redundant internal coordinates found in file. 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.3103,-.6368,-.4702;1.8887,-1.2851,-1.9427;-2.593,-2.4963,-.0119;-1.9205,1.7893,-1.4895;-1.9467,-.4771,-.9684;3.653,-1.5702,.6638;3.9885,-.2962,-.0522;2.5224,-.6034,.2758;3.8091,-2.8864,-.0743;3.9265,-1.6747,2.1536;4.6861,.8484,.6008;1.5942,-.8897,-.8353;4.5171,2.1373,.279;-.6803,-.8575,-1.5005;5.2897,3.2312,.9692;3.5547,2.6042,-.7817;-3.8977,-.4565,.283;-3.7007,.7974,-.1486;-5.0483,-.9036,1.1207;-4.6093,1.9497,.1211;-5.7707,.3244,1.7083;-5.9589,1.434,.6578;-2.7776,-1.3191,-.2052;-2.4372,.8422,-.9476;4.1975,-.4308,-1.1111;2.0784,-.0521,1.0949;3.132,-3.6423,.3364;3.6021,-2.7861,-1.1391;4.8335,-3.253,.0468;4.9585,-1.9969,2.3283;3.7787,-.7242,2.6703;3.263,-2.4157,2.609;5.4029,.599,1.3798;-.6986,-1.9129,-1.7685;-.4459,-.2421,-2.3679;5.9621,2.8387,1.735;5.8875,3.8,.2473;4.6084,3.9474,1.4437;4.085,3.17,-1.5566;3.0229,1.7848,-1.2644;2.8117,3.2859,-.3515;-5.7329,-1.4973,.5015;-4.6982,-1.5787,1.9074;-4.1314,2.6183,.8484;-4.7397,2.5448,-.7878;-6.7382,.0245,2.119;-5.1801,.7188,2.5434;-6.5309,2.2632,1.0818;-6.5469,1.0382,-.1785; 0.4007242 0.1034768 0.0932325 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= 1.65D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.40D-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= 682 682 682 682 682 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08953196310 -1095.08953196 1 1.090454227093e+03 -6.641020370912e+03 2.411024900716e+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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0.04581 0.05219 0.05336 0.05739 0.06036 0.06412 0.06664 0.06905 0.07019 0.07323 0.07650 0.08177 0.08373 0.08500 0.08698 0.09570 0.09704 0.09884 0.10337 0.10500 0.10836 0.11125 0.11282 0.11674 0.11764 0.12188 0.12428 0.13126 0.13373 0.13864 0.14135 0.14266 0.14681 0.14779 0.14982 0.15220 0.15479 0.15714 0.15844 0.16188 0.16423 0.16526 0.17011 0.17249 0.17437 0.17757 0.17965 0.18360 0.18439 0.18535 0.19143 0.19322 0.19545 0.19601 0.20151 0.20296 0.20735 0.20774 0.21023 0.21281 0.21405 0.21733 0.21797 0.22279 0.22345 0.22540 0.22678 0.22952 0.23154 0.23386 0.23621 0.23870 0.23984 0.24261 0.24461 0.24643 0.25103 0.25357 0.25651 0.25885 0.25939 0.26572 0.26763 0.26828 0.27219 0.27310 0.27739 0.27799 0.28337 0.28593 0.28825 0.29030 0.29441 0.29700 0.30056 0.30140 0.30363 0.30600 0.31001 0.31202 0.31770 0.32537 0.32737 0.33030 0.33292 0.33898 0.34186 0.34253 0.34456 0.35129 0.35945 0.36193 0.37006 0.37631 0.37742 0.38139 0.38518 0.38836 0.39271 0.39568 0.39899 0.40440 0.40952 0.41377 0.42058 0.42601 0.43696 0.43755 0.44336 0.45303 0.45840 0.46130 0.46294 0.46680 0.46801 0.47471 0.47917 0.48590 0.50371 0.51199 0.51850 0.52347 0.52610 0.53360 0.54120 0.54788 0.54908 0.55692 0.56145 0.56568 0.56921 0.57618 0.58246 0.58777 0.59090 0.59972 0.60663 0.61251 0.61398 0.61790 0.62150 0.62179 0.63068 0.63573 0.63969 0.64415 0.64457 0.65228 0.65562 0.65643 0.65958 0.66446 0.66717 0.67093 0.67442 0.67658 0.68265 0.68541 0.68626 0.69724 0.70075 0.70317 0.70634 0.70740 0.71232 0.71629 0.71762 0.72231 0.72532 0.72651 0.73517 0.73936 0.73973 0.74861 0.75203 0.75584 0.75865 0.76767 0.77148 0.77397 0.77665 0.78028 0.78806 0.79605 0.80746 0.81441 0.82200 0.83373 0.84371 0.85907 0.86136 0.87786 0.88904 0.89745 0.90847 0.91636 0.92735 0.93017 0.93697 0.94239 0.95311 0.95987 0.97055 0.97357 0.98520 1.00033 1.01350 1.01498 1.02034 1.02691 1.04188 1.05408 1.05751 1.07187 1.08866 1.09068 1.10228 1.11198 1.11972 1.13050 1.13817 1.15089 1.15323 1.15792 1.16526 1.17926 1.18863 1.20860 1.21386 1.21547 1.22482 1.23861 1.24025 1.25058 1.25163 1.27242 1.27717 1.28976 1.29503 1.31550 1.32279 1.33207 1.34198 1.35510 1.35788 1.36388 1.37420 1.38271 1.38888 1.39978 1.40384 1.41044 1.42124 1.43618 1.44059 1.45135 1.45764 1.46534 1.47080 1.47515 1.48248 1.48544 1.49239 1.49763 1.50296 1.50957 1.51297 1.52234 1.53864 1.54009 1.55297 1.55631 1.56621 1.57126 1.57585 1.57791 1.58985 1.59424 1.59620 1.60291 1.61160 1.61425 1.61472 1.62336 1.63374 1.63591 1.64479 1.64848 1.65090 1.65451 1.66140 1.68054 1.68407 1.68694 1.69418 1.70394 1.70794 1.71273 1.71674 1.72317 1.73034 1.73431 1.73871 1.74143 1.74938 1.75772 1.76207 1.76884 1.77390 1.77801 1.79151 1.79339 1.80006 1.81159 1.81741 1.82131 1.83077 1.84298 1.85591 1.86698 1.87513 1.88714 1.89243 1.89717 1.90323 1.91103 1.92480 1.93732 1.94762 1.94850 1.95796 1.96864 1.97438 1.98244 1.98894 2.00443 2.01049 2.02635 2.03010 2.03826 2.05852 2.07072 2.07526 2.08491 2.09104 2.10419 2.12967 2.13782 2.15104 2.15861 2.16806 2.17346 2.17796 2.19151 2.19925 2.20527 2.20914 2.22474 2.23671 2.24834 2.25098 2.26487 2.27212 2.28133 2.30029 2.31401 2.31860 2.32242 2.36128 2.37331 2.38990 2.39611 2.41677 2.42040 2.43431 2.43696 2.45794 2.46204 2.46611 2.48560 2.48593 2.49902 2.50152 2.50577 2.51498 2.51899 2.52189 2.52849 2.53273 2.54189 2.54644 2.54701 2.55740 2.56412 2.57852 2.57864 2.58589 2.60118 2.60706 2.61884 2.63191 2.63941 2.64452 2.65376 2.65806 2.66437 2.68170 2.70028 2.70172 2.70915 2.71463 2.73403 2.74422 2.74812 2.74985 2.75467 2.76436 2.76795 2.77318 2.78825 2.79860 2.80215 2.81273 2.81928 2.82977 2.85139 2.85427 2.86195 2.86492 2.87927 2.89118 2.89626 2.90165 2.90384 2.90841 2.91510 2.93117 2.93331 2.94057 2.95132 2.95860 2.97814 2.99517 2.99714 3.00805 3.02326 3.06286 3.06848 3.07199 3.08526 3.10194 3.11495 3.11991 3.13321 3.16130 3.17374 3.18052 3.20396 3.21660 3.22839 3.24716 3.25315 3.29006 3.29829 3.35444 3.36419 3.36582 3.38243 3.38386 3.39921 3.46518 3.48847 3.49164 3.54223 3.56967 3.59200 3.62387 3.66020 3.67309 3.70158 3.71367 3.72723 3.75596 3.76069 3.78351 3.78915 3.81718 3.83105 3.83414 3.83743 3.83802 3.84049 3.84223 3.84677 3.86147 3.87280 3.89249 3.92918 4.01177 4.08301 4.11945 4.14558 4.15866 4.19244 4.22143 4.26364 4.27715 4.29415 4.31065 4.35364 4.46437 4.56218 4.59969 4.95711 5.01848 5.05731 5.07075 5.07883 5.12571 5.24721 5.28386 5.29269 5.41205 5.66046 5.75438 5.79849 5.89496 23.63735 23.69739 23.81253 23.81952 23.84847 23.85645 23.87493 23.88147 23.88707 23.91357 23.92980 23.93809 23.94156 23.96745 23.98866 23.99337 24.00187 24.19327 24.26763 35.54619 49.92578 50.00543 50.03451 50.07225 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 0.002962 -0.237147 -0.288577 -0.284367 0.184363 0.456364 -0.282877 0.424198 -0.519169 -0.471838 -0.295196 -0.614075 0.480797 -0.278651 -0.514578 -0.753398 0.666116 0.610424 -0.676441 -0.698541 -0.301376 -0.284696 -0.122196 -0.183932 0.184151 0.162000 0.140819 0.163538 0.140301 0.144884 0.142290 0.149932 0.113905 0.202819 0.199830 0.135418 0.145425 0.141932 0.148850 0.160622 0.153839 0.180511 0.183384 0.181190 0.180993 0.154621 0.158644 0.153992 0.157940 -0.00000 -2.7161 1.7926 2.8820 4.3471 -117.2444 -151.6312 -146.8391 -3.0551 1.2687 1.4721 21.3272 -13.0596 -8.2675 -3.0551 1.2687 1.4721 -137.1724 18.5380 -1.3838 23.7017 26.6080 34.4602 -18.7952 -4.2825 7.4160 -18.3721 -11883.6877 -2715.7723 -1183.4669 -79.3854 -52.2619 -43.5404 18.2559 5.7875 -6.1148 -2494.3758 -2274.7072 -648.2093 -16.7824 -17.1282 31.8488 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Tetramethrin_RR CONF197 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.089532 RMSD=3.530e-09 Dipole=1.0334594,-0.5618418,1.2414943 Quadrupole=15.9587952,-9.9803048,-5.9784904,-1.8262723,0.144264,-0.7830179 PG=C01 [X(C19H25N1O4)] 0 -0.3443268283 0.5874451093 -0.5172458653 0 -1.8728067721 1.0472887832 -2.1085828417 0 2.5095367467 2.5409288932 -0.147668553 0 1.9621530892 -1.8880201495 -1.1902511935 0 1.9328548452 0.4205268397 -0.9100492296 0 -3.7434114396 1.5691353375 0.3847315419 0 -4.0305934076 0.2209682761 -0.2053726431 0 -2.5835286728 0.5892437894 0.1438039999 0 -3.8902694283 2.79766312 -0.4932606879 0 -4.077465409 1.8235850886 1.8438337627 0 -4.7358778604 -0.8624134345 0.5376265734 0 -1.6165005679 0.7757524265 -0.9553634268 0 -4.5344574773 -2.1743332576 0.3599578549 0 0.6828785687 0.7183954082 -1.5267630898 0 -5.3169034954 -3.204920303 1.1317335743 0 -3.5236138843 -2.7308744771 -0.6084465081 0 3.8327031684 0.5688628032 0.4095660848 0 3.6722748957 -0.7269095217 0.1052459295 0 4.9421314899 1.1235407989 1.238509879 0 4.5870404887 -1.8267320924 0.5289760681 0 5.6594202849 -0.0219686935 1.9791353576 0 5.9062133514 -1.2315010814 1.0591853129 0 2.7196831594 1.3537590974 -0.208842494 0 2.442316772 -0.8795937609 -0.731911088 0 -4.1994212612 0.2399552144 -1.2796367959 0 -2.1640468394 0.1353763249 1.0326228245 0 -3.241720931 3.6053724861 -0.1390673932 0 -3.6397025944 2.590537194 -1.5329402395 0 -4.9242626343 3.1548735011 -0.4502801489 0 -5.1204312494 2.1421241889 1.94442173 0 -3.9357231529 0.9354377088 2.4629381649 0 -3.4440237686 2.6209093122 2.2434977928 0 -5.486850584 -0.5468555953 1.2583156883 0 0.6955749969 1.7402060981 -1.9035341347 0 0.4925578185 0.0111951434 -2.3327970109 0 -6.0251514972 -2.7475682551 1.8259187489 0 -5.8768082551 -3.8575989361 0.4516065996 0 -4.6441120064 -3.8541383185 1.7045369563 0 -4.0139162146 -3.3847928474 -1.338958889 0 -2.9857476377 -1.9562171224 -1.1542138984 0 -2.7878796828 -3.349207445 -0.0810082925 0 5.6414941685 1.6623722364 0.5866221772 0 4.5507131352 1.8702410613 1.935894498 0 4.091041817 -2.4247788216 1.3039840394 0 4.7625729109 -2.5109509511 -0.3065881866 0 6.6050402538 0.3380419562 2.3923094613 0 5.0422320601 -0.3383178582 2.8281040546 0 6.4735715365 -2.0005333333 1.5895031175 0 6.5208311939 -0.9140397583 0.2087375686 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=checkguess=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:-.3443,.5874,-.5172;-1.8728,1.0473,-2.1086;2.5095,2.5409,-.1477;1.9622,-1.888,-1.1903;1.9329,.4205,-.91;-3.7434,1.5691,.3847;-4.0306,.221,-.2054;-2.5835,.5892,.1438;-3.8903,2.7977,-.4933;-4.0775,1.8236,1.8438;-4.7359,-.8624,.5376;-1.6165,.7758,-.9554;-4.5345,-2.1743,.36;.6829,.7184,-1.5268;-5.3169,-3.2049,1.1317;-3.5236,-2.7309,-.6084;3.8327,.5689,.4096;3.6723,-.7269,.1052;4.9421,1.1235,1.2385;4.587,-1.8267,.529;5.6594,-.022,1.9791;5.9062,-1.2315,1.0592;2.7197,1.3538,-.2088;2.4423,-.8796,-.7319;-4.1994,.24,-1.2796;-2.164,.1354,1.0326;-3.2417,3.6054,-.1391;-3.6397,2.5905,-1.5329;-4.9243,3.1549,-.4503;-5.1204,2.1421,1.9444;-3.9357,.9354,2.4629;-3.444,2.6209,2.2435;-5.4869,-.5469,1.2583;.6956,1.7402,-1.9035;.4926,.0112,-2.3328;-6.0252,-2.7476,1.8259;-5.8768,-3.8576,.4516;-4.6441,-3.8541,1.7045;-4.0139,-3.3848,-1.339;-2.9857,-1.9562,-1.1542;-2.7879,-3.3492,-.081;5.6415,1.6624,.5866;4.5507,1.8702,1.9359;4.091,-2.4248,1.304;4.7626,-2.511,-.3066;6.605,.338,2.3923;5.0422,-.3383,2.8281;6.4736,-2.0005,1.5895;6.5208,-.914,.2087; 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_RR CONF197 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 2044.5009943698 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 -0.0492832307 0.000000 2.253899 0.000000 3.478106 5.028029 0.000000 3.449741 4.915922 4.582815 0.000000 2.316832 4.038858 2.325917 2.325674 0.000000 3.651172 3.160396 6.350370 6.854631 5.934287 0.000000 3.717544 2.993503 6.939658 6.428906 6.008253 1.499417 0.000000 2.334741 2.405863 5.461991 5.346004 4.640775 1.537388 1.533476 0.000000 4.178438 3.121415 6.414270 7.529427 6.303433 1.517141 2.596522 2.643963 0.000000 4.586836 4.591814 6.918762 7.710945 6.758431 1.518327 2.601889 2.577896 2.538874 0.000000 4.743476 4.341263 8.034202 6.992929 6.943608 2.630741 1.491037 2.625835 3.895375 3.058475 0.000000 1.358614 1.212163 4.559869 4.467395 3.567375 2.636107 2.588072 1.475838 3.077611 3.871667 3.826633 0.000000 5.094517 4.853548 8.491716 6.685138 7.083244 3.826215 2.512160 3.389720 5.085637 4.288832 1.339130 4.352878 0.000000 1.446176 2.641631 2.925784 2.922873 1.425308 4.895877 4.920399 3.671089 5.128856 5.936602 6.010290 2.370007 6.256851 0.000000 6.467433 6.359460 9.793101 7.753096 8.358932 5.081879 3.896044 4.779438 6.380196 5.227730 2.485537 5.821916 1.506642 7.645744 0.000000 4.596458 4.387493 8.025156 5.580550 6.308355 4.418687 3.022064 3.531689 5.541880 5.202262 2.504838 4.006727 1.506436 5.516824 2.543390 0.000000 4.278657 6.254823 2.439329 3.477736 2.317933 7.641903 7.894974 6.421766 8.088693 8.136475 8.688241 5.621357 8.805508 3.700422 9.923622 8.126501 0.000000 4.271781 6.228704 3.477743 2.439469 2.317977 7.768033 7.767183 6.392873 8.364981 8.341833 8.420353 5.599467 8.337288 3.699845 9.380807 7.503736 1.340662 0.000000 5.596134 7.592906 3.138152 4.883508 3.763812 8.738773 9.132865 7.623609 9.154945 9.066951 9.904500 6.924572 10.072416 5.094322 11.135294 9.483491 1.491860 2.514158 0.000000 5.589384 7.546280 4.883680 3.138396 3.763731 8.997175 8.887967 7.576434 9.710550 9.493541 9.372662 6.889130 9.129683 5.093743 10.017526 8.239777 2.514390 1.491963 3.055100 0.000000 6.530565 8.636388 4.584049 5.215069 4.736083 9.668867 9.936169 8.466890 10.259612 9.911171 10.528367 7.885852 10.543697 6.132327 11.459885 9.917755 2.479824 2.820842 1.541175 2.551496 0.000000 6.697981 8.702919 5.217771 4.587657 4.732300 10.070437 10.121705 8.730908 10.705855 10.470103 10.661255 8.042307 10.506448 6.145930 11.395525 9.692820 2.821836 2.480946 2.551046 1.541311 1.539540 0.000000 3.173406 4.979347 1.207177 3.470756 1.407733 6.493867 6.844667 5.369627 6.771796 7.115859 7.813708 4.437778 8.086626 2.507823 9.336243 7.471457 1.495762 2.309819 2.662162 3.761240 3.914323 4.294815 0.000000 3.156528 4.922235 3.470711 1.207293 1.407693 6.745843 6.586884 5.308812 7.326720 7.513268 7.289616 4.389089 7.179409 2.506189 8.311788 6.247785 2.309582 1.495641 3.760875 2.662095 4.293606 3.915411 2.310497 0.000000 3.945091 2.598475 7.182336 6.519300 6.146057 2.178253 1.087615 2.181581 2.693665 3.504115 2.192133 2.657764 2.937569 4.911907 4.350936 3.119782 8.214415 8.050859 9.523118 9.205661 10.386768 10.476599 7.089511 6.757668 0.000000 2.432661 3.283836 5.387221 5.104981 4.543114 2.229309 2.241418 1.082571 3.520786 2.677552 2.802663 2.159161 3.377289 3.872383 4.594335 3.571684 6.044594 5.972120 7.177509 7.048454 7.882086 8.185240 5.184256 5.036103 3.082244 0.000000 4.200690 3.506666 5.848938 7.639545 6.124858 2.161555 3.475760 3.100043 1.094743 2.793767 4.759362 3.363693 5.943500 5.065848 7.231971 6.359859 7.718087 8.162824 8.662139 9.552149 9.842495 10.417094 6.372831 7.264618 3.680234 3.817737 0.000000 3.987921 2.415554 6.303537 7.180230 6.012515 2.175197 2.744101 2.816407 1.089320 3.490337 4.172735 2.778558 5.204579 4.710590 6.595515 5.402369 7.981062 8.194762 9.136788 9.562587 10.277818 10.604320 6.612461 7.048008 2.429544 3.845450 1.769509 0.000000 5.250903 4.062421 7.465244 8.567442 7.396492 2.146211 3.076755 3.523411 1.094801 2.784305 4.141261 4.105681 5.404524 6.207679 6.565357 6.052178 9.171218 9.448667 10.213915 10.781476 11.314094 11.782104 7.856985 8.403733 3.116083 4.351454 1.769392 1.772208 0.000000 5.593568 5.307784 7.921635 8.731050 7.801330 2.158039 3.082240 3.477001 2.808082 1.095154 3.339790 4.749027 4.635267 6.910465 5.412019 5.728270 9.218978 9.430037 10.138589 10.582548 10.994985 11.565115 8.168565 8.572555 3.855004 3.687631 3.164107 3.806005 2.607439 0.000000 4.679821 5.016666 7.136823 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4.356902 5.318455 5.812371 6.543710 6.690254 2.668021 3.359637 5.157615 4.401583 4.700477 4.433400 5.974597 6.985287 6.415813 5.925351 7.310973 0.000000 2.080545 2.592048 3.904170 2.659350 2.065483 5.268356 5.002883 3.991241 5.509762 6.450900 6.028189 2.632489 6.107237 1.089057 7.489740 5.159648 4.357536 4.074243 5.812938 5.322829 6.729809 6.508264 3.357640 2.675425 4.814161 4.289408 5.628090 4.936431 6.539765 7.371642 6.592645 6.576455 6.997202 1.793031 0.000000 6.991745 6.864635 10.232505 8.580975 8.991786 5.090902 4.112981 5.080216 6.378550 4.968827 2.622162 6.291703 2.167904 8.261419 1.092099 3.490573 10.496765 10.054047 11.645249 10.730732 11.999233 12.051714 9.870829 9.040456 4.680071 4.883525 7.208919 6.742972 6.421204 4.974098 4.282060 5.971360 2.335611 8.900399 8.208911 0.000000 7.162782 6.829679 10.565561 8.247682 9.008180 5.831406 4.524913 5.542097 7.009395 6.119786 3.206284 6.449630 2.154922 8.239124 1.096383 2.816158 10.670986 10.055156 11.936517 10.659387 12.252754 12.087396 10.074429 8.914991 4.754028 5.483250 7.936531 7.107850 7.134109 6.228746 5.548555 7.148453 3.429850 8.948650 7.955457 1.772825 0.000000 6.569028 6.800294 9.772525 7.475838 8.268332 5.653764 4.542098 5.140577 7.045925 5.707630 3.212556 6.138191 2.154452 7.728272 1.096465 2.804840 9.648642 9.027712 10.811593 9.523996 10.996532 10.890550 9.220016 8.062361 5.085730 4.745358 7.810882 7.281754 7.338117 6.019933 4.900717 6.607339 3.442011 8.533881 7.591195 1.773838 1.757665 0.000000 5.469897 4.981969 8.893188 6.162455 7.073083 5.252208 3.779790 4.476333 6.241254 6.104212 3.225709 4.817145 2.149999 6.239496 2.799009 1.096200 8.958692 8.260000 10.352739 8.938299 10.765304 10.430567 8.310981 6.951796 3.629977 4.630120 7.134314 5.990178 6.662261 6.523172 5.755426 7.016212 4.119376 6.983099 5.729638 3.803626 2.626792 3.143294 0.000000 3.721969 3.342231 7.171862 4.948502 5.468197 3.920525 2.594637 2.885481 4.884096 4.946417 2.668649 3.062358 2.176877 4.555344 3.495583 1.089613 7.437251 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8.879135 3.063677 2.432152 2.753366 3.824244 1.757768 0.000000 7.590768 9.624297 6.273453 5.300244 5.720787 10.889479 10.885501 9.530375 11.609039 11.225549 11.316073 8.923753 11.077847 7.115885 11.860666 10.261973 3.868880 3.416489 3.496905 2.171157 2.174712 1.092951 5.345746 4.785027 11.276725 8.915194 11.349055 11.537153 12.674761 12.317000 10.850633 10.961028 12.052990 7.718788 7.429940 12.523260 12.540948 11.271733 10.976314 9.849298 9.507050 3.887801 4.335927 2.436792 2.604459 2.476028 2.519092 0.000000 7.064836 8.925802 5.306064 4.866966 4.907370 10.561809 10.620372 9.227863 11.075223 11.067611 11.261631 8.392062 11.127921 6.305434 12.092643 10.240095 3.076583 2.856572 2.775691 2.162199 2.161511 1.096266 4.445898 4.185724 10.884428 8.786761 10.763525 10.888156 12.164725 12.160252 10.855483 10.767286 12.059057 6.740944 6.607234 12.781971 12.744606 11.642060 10.930731 9.660166 9.626323 2.748441 3.823174 3.063621 2.430465 2.518489 3.062481 1.757616 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:.3103,-.6368,-.4702;1.8887,-1.2851,-1.9427;-2.593,-2.4963,-.0119;-1.9205,1.7893,-1.4895;-1.9467,-.4771,-.9684;3.653,-1.5702,.6638;3.9885,-.2962,-.0522;2.5224,-.6034,.2758;3.8091,-2.8864,-.0743;3.9265,-1.6747,2.1536;4.6861,.8484,.6008;1.5942,-.8897,-.8353;4.5171,2.1373,.279;-.6803,-.8575,-1.5005;5.2897,3.2312,.9692;3.5547,2.6042,-.7817;-3.8977,-.4565,.283;-3.7007,.7974,-.1486;-5.0483,-.9036,1.1207;-4.6093,1.9497,.1211;-5.7707,.3244,1.7083;-5.9589,1.434,.6578;-2.7776,-1.3191,-.2052;-2.4372,.8422,-.9476;4.1975,-.4308,-1.1111;2.0784,-.0521,1.0949;3.132,-3.6423,.3364;3.6021,-2.7861,-1.1391;4.8335,-3.253,.0468;4.9585,-1.9969,2.3283;3.7787,-.7242,2.6703;3.263,-2.4157,2.609;5.4029,.599,1.3798;-.6986,-1.9129,-1.7685;-.4459,-.2421,-2.3679;5.9621,2.8387,1.735;5.8875,3.8,.2473;4.6084,3.9474,1.4437;4.085,3.17,-1.5566;3.0229,1.7848,-1.2644;2.8117,3.2859,-.3515;-5.7329,-1.4973,.5015;-4.6982,-1.5787,1.9074;-4.1314,2.6183,.8484;-4.7397,2.5448,-.7878;-6.7382,.0245,2.119;-5.1801,.7188,2.5434;-6.5309,2.2632,1.0818;-6.5469,1.0382,-.1785; 0.4007242 0.1034768 0.0932325 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= 1.65D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.40D-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= 682 682 682 682 682 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08953196310 -1095.08953196 1 1.090454227093e+03 -6.641020370912e+03 2.411024900716e+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 3.3658 368.37 0.0000 0.000 89 90 0.70614 -1094.96584176 2 Singlet-A 3.6430 340.34 0.0000 0.000 87 90 0.69937 3 Singlet-A 3.9495 313.92 0.0029 0.000 83 90 0.12753 86 90 -0.23441 88 90 0.64559 4 Singlet-A 4.3156 287.29 0.0002 0.000 81 90 -0.18310 82 90 0.23545 83 90 0.59422 86 90 -0.12467 88 90 -0.15559 5 Singlet-A 4.5308 273.65 0.0127 0.000 81 90 -0.12414 82 90 0.17742 85 90 0.30090 86 90 0.54897 88 90 0.21921 6 Singlet-A 4.7035 263.60 0.0002 0.000 85 90 0.62658 86 90 -0.31521 7 Singlet-A 5.0923 243.47 0.0066 0.000 82 90 0.17978 83 90 -0.13799 84 90 0.66796 8 Singlet-A 5.1694 239.84 0.0025 0.000 81 90 0.53322 82 90 0.44552 84 90 -0.10638 9 Singlet-A 5.4602 227.07 0.1598 0.000 88 91 0.13813 89 91 0.64768 89 96 -0.11982 10 Singlet-A 5.5826 222.09 0.2705 0.000 81 90 -0.39386 82 90 0.41015 83 90 -0.29663 84 90 -0.18297 86 90 -0.14437 PT31886.300S 2024-10-10T05:03:38.000 -19.17126 -19.13491 -19.13488 -19.11028 -14.37162 -10.30684 -10.30684 -10.30322 -10.27493 -10.21446 -10.21365 -10.20065 -10.19766 -10.19755 -10.18977 -10.18955 -10.18830 -10.18551 -10.18049 -10.16684 -10.16546 -10.16409 -10.16220 -10.15771 -1.11516 -1.08944 -1.07346 -1.02593 -0.97493 -0.88707 -0.87805 -0.81194 -0.80937 -0.77836 -0.75008 -0.73398 -0.70376 -0.69467 -0.69211 -0.67784 -0.66655 -0.63831 -0.62637 -0.58112 -0.57447 -0.56723 -0.55583 -0.52796 -0.51382 -0.50311 -0.49849 -0.48849 -0.48755 -0.47321 -0.47025 -0.46499 -0.45756 -0.45689 -0.45520 -0.44474 -0.43824 -0.43387 -0.43204 -0.42411 -0.41938 -0.41240 -0.40797 -0.40492 -0.40312 -0.39510 -0.38789 -0.38686 -0.37952 -0.37165 -0.36890 -0.35677 -0.35580 -0.35430 -0.35310 -0.33802 -0.31612 -0.31354 -0.30666 -0.30174 -0.28885 -0.28732 -0.28292 -0.27314 -0.23741 -0.09954 -0.01489 -0.01045 0.00035 0.01045 0.01163 0.01224 0.01408 0.01746 0.02300 0.02566 0.03448 0.03572 0.03667 0.03732 0.04270 0.04441 0.04581 0.05219 0.05336 0.05739 0.06036 0.06412 0.06664 0.06905 0.07019 0.07323 0.07650 0.08177 0.08373 0.08500 0.08698 0.09570 0.09704 0.09884 0.10337 0.10500 0.10836 0.11125 0.11282 0.11674 0.11764 0.12188 0.12428 0.13126 0.13373 0.13864 0.14135 0.14266 0.14681 0.14779 0.14982 0.15220 0.15479 0.15714 0.15844 0.16188 0.16423 0.16526 0.17011 0.17249 0.17437 0.17757 0.17965 0.18360 0.18439 0.18535 0.19143 0.19322 0.19545 0.19601 0.20151 0.20296 0.20735 0.20774 0.21023 0.21281 0.21405 0.21733 0.21797 0.22279 0.22345 0.22540 0.22678 0.22952 0.23154 0.23386 0.23621 0.23870 0.23984 0.24261 0.24461 0.24643 0.25103 0.25357 0.25651 0.25885 0.25939 0.26572 0.26763 0.26828 0.27219 0.27310 0.27739 0.27799 0.28337 0.28593 0.28825 0.29030 0.29441 0.29700 0.30056 0.30140 0.30363 0.30600 0.31001 0.31202 0.31770 0.32537 0.32737 0.33030 0.33292 0.33898 0.34186 0.34253 0.34456 0.35129 0.35945 0.36193 0.37006 0.37631 0.37742 0.38139 0.38518 0.38836 0.39271 0.39568 0.39899 0.40440 0.40952 0.41377 0.42058 0.42601 0.43696 0.43755 0.44336 0.45303 0.45840 0.46130 0.46294 0.46680 0.46801 0.47471 0.47917 0.48590 0.50371 0.51199 0.51850 0.52347 0.52610 0.53360 0.54120 0.54788 0.54908 0.55692 0.56145 0.56568 0.56921 0.57618 0.58246 0.58777 0.59090 0.59972 0.60663 0.61251 0.61398 0.61790 0.62150 0.62179 0.63068 0.63573 0.63969 0.64415 0.64457 0.65228 0.65562 0.65643 0.65958 0.66446 0.66717 0.67093 0.67442 0.67658 0.68265 0.68541 0.68626 0.69724 0.70075 0.70317 0.70634 0.70740 0.71232 0.71629 0.71762 0.72231 0.72532 0.72651 0.73517 0.73936 0.73973 0.74861 0.75203 0.75584 0.75865 0.76767 0.77148 0.77397 0.77665 0.78028 0.78806 0.79605 0.80746 0.81441 0.82200 0.83373 0.84371 0.85907 0.86136 0.87786 0.88904 0.89745 0.90847 0.91636 0.92735 0.93017 0.93697 0.94239 0.95311 0.95987 0.97055 0.97357 0.98520 1.00033 1.01350 1.01498 1.02034 1.02691 1.04188 1.05408 1.05751 1.07187 1.08866 1.09068 1.10228 1.11198 1.11972 1.13050 1.13817 1.15089 1.15323 1.15792 1.16526 1.17926 1.18863 1.20860 1.21386 1.21547 1.22482 1.23861 1.24025 1.25058 1.25163 1.27242 1.27717 1.28976 1.29503 1.31550 1.32279 1.33207 1.34198 1.35510 1.35788 1.36388 1.37420 1.38271 1.38888 1.39978 1.40384 1.41044 1.42124 1.43618 1.44059 1.45135 1.45764 1.46534 1.47080 1.47515 1.48248 1.48544 1.49239 1.49763 1.50296 1.50957 1.51297 1.52234 1.53864 1.54009 1.55297 1.55631 1.56621 1.57126 1.57585 1.57791 1.58985 1.59424 1.59620 1.60291 1.61160 1.61425 1.61472 1.62336 1.63374 1.63591 1.64479 1.64848 1.65090 1.65451 1.66140 1.68054 1.68407 1.68694 1.69418 1.70394 1.70794 1.71273 1.71674 1.72317 1.73034 1.73431 1.73871 1.74143 1.74938 1.75772 1.76207 1.76884 1.77390 1.77801 1.79151 1.79339 1.80006 1.81159 1.81741 1.82131 1.83077 1.84298 1.85591 1.86698 1.87513 1.88714 1.89243 1.89717 1.90323 1.91103 1.92480 1.93732 1.94762 1.94850 1.95796 1.96864 1.97438 1.98244 1.98894 2.00443 2.01049 2.02635 2.03010 2.03826 2.05852 2.07072 2.07526 2.08491 2.09104 2.10419 2.12967 2.13782 2.15104 2.15861 2.16806 2.17346 2.17796 2.19151 2.19925 2.20527 2.20914 2.22474 2.23671 2.24834 2.25098 2.26487 2.27212 2.28133 2.30029 2.31401 2.31860 2.32242 2.36128 2.37331 2.38990 2.39611 2.41677 2.42040 2.43431 2.43696 2.45794 2.46204 2.46611 2.48560 2.48593 2.49902 2.50152 2.50577 2.51498 2.51899 2.52189 2.52849 2.53273 2.54189 2.54644 2.54701 2.55740 2.56412 2.57852 2.57864 2.58589 2.60118 2.60706 2.61884 2.63191 2.63941 2.64452 2.65376 2.65806 2.66437 2.68170 2.70028 2.70172 2.70915 2.71463 2.73403 2.74422 2.74812 2.74985 2.75467 2.76436 2.76795 2.77318 2.78825 2.79860 2.80215 2.81273 2.81928 2.82977 2.85139 2.85427 2.86195 2.86492 2.87927 2.89118 2.89626 2.90165 2.90384 2.90841 2.91510 2.93117 2.93331 2.94057 2.95132 2.95860 2.97814 2.99517 2.99714 3.00805 3.02326 3.06286 3.06848 3.07199 3.08526 3.10194 3.11495 3.11991 3.13321 3.16130 3.17374 3.18052 3.20396 3.21660 3.22839 3.24716 3.25315 3.29006 3.29829 3.35444 3.36419 3.36582 3.38243 3.38386 3.39921 3.46518 3.48847 3.49164 3.54223 3.56967 3.59200 3.62387 3.66020 3.67309 3.70158 3.71367 3.72723 3.75596 3.76069 3.78351 3.78915 3.81718 3.83105 3.83414 3.83743 3.83802 3.84049 3.84223 3.84677 3.86147 3.87280 3.89249 3.92918 4.01177 4.08301 4.11945 4.14558 4.15866 4.19244 4.22143 4.26364 4.27715 4.29415 4.31065 4.35364 4.46437 4.56218 4.59969 4.95711 5.01848 5.05731 5.07075 5.07883 5.12571 5.24721 5.28386 5.29269 5.41205 5.66046 5.75438 5.79849 5.89496 23.63735 23.69739 23.81253 23.81952 23.84847 23.85645 23.87493 23.88147 23.88707 23.91357 23.92980 23.93809 23.94156 23.96745 23.98866 23.99337 24.00187 24.19327 24.26763 35.54619 49.92578 50.00543 50.03451 50.07225 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 0.002962 -0.237147 -0.288577 -0.284367 0.184363 0.456364 -0.282877 0.424198 -0.519169 -0.471838 -0.295196 -0.614075 0.480797 -0.278651 -0.514578 -0.753398 0.666116 0.610424 -0.676441 -0.698541 -0.301376 -0.284696 -0.122196 -0.183932 0.184151 0.162000 0.140819 0.163538 0.140301 0.144884 0.142290 0.149932 0.113905 0.202819 0.199830 0.135418 0.145425 0.141932 0.148850 0.160622 0.153839 0.180511 0.183384 0.181190 0.180993 0.154621 0.158644 0.153992 0.157940 -0.00000 -2.7161 1.7926 2.8820 4.3471 -117.2444 -151.6312 -146.8391 -3.0551 1.2687 1.4721 21.3272 -13.0596 -8.2675 -3.0551 1.2687 1.4721 -137.1724 18.5380 -1.3838 23.7017 26.6080 34.4602 -18.7952 -4.2825 7.4160 -18.3721 -11883.6877 -2715.7723 -1183.4669 -79.3854 -52.2619 -43.5404 18.2559 5.7875 -6.1148 -2494.3758 -2274.7072 -648.2093 -16.7824 -17.1282 31.8488 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Tetramethrin_RR CONF197 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.089532 RMSD=3.648e-09 PG=C01 [X(C19H25N1O4)] 0 -0.3443268283 0.5874451093 -0.5172458653 0 -1.8728067721 1.0472887832 -2.1085828417 0 2.5095367467 2.5409288932 -0.147668553 0 1.9621530892 -1.8880201495 -1.1902511935 0 1.9328548452 0.4205268397 -0.9100492296 0 -3.7434114396 1.5691353375 0.3847315419 0 -4.0305934076 0.2209682761 -0.2053726431 0 -2.5835286728 0.5892437894 0.1438039999 0 -3.8902694283 2.79766312 -0.4932606879 0 -4.077465409 1.8235850886 1.8438337627 0 -4.7358778604 -0.8624134345 0.5376265734 0 -1.6165005679 0.7757524265 -0.9553634268 0 -4.5344574773 -2.1743332576 0.3599578549 0 0.6828785687 0.7183954082 -1.5267630898 0 -5.3169034954 -3.204920303 1.1317335743 0 -3.5236138843 -2.7308744771 -0.6084465081 0 3.8327031684 0.5688628032 0.4095660848 0 3.6722748957 -0.7269095217 0.1052459295 0 4.9421314899 1.1235407989 1.238509879 0 4.5870404887 -1.8267320924 0.5289760681 0 5.6594202849 -0.0219686935 1.9791353576 0 5.9062133514 -1.2315010814 1.0591853129 0 2.7196831594 1.3537590974 -0.208842494 0 2.442316772 -0.8795937609 -0.731911088 0 -4.1994212612 0.2399552144 -1.2796367959 0 -2.1640468394 0.1353763249 1.0326228245 0 -3.241720931 3.6053724861 -0.1390673932 0 -3.6397025944 2.590537194 -1.5329402395 0 -4.9242626343 3.1548735011 -0.4502801489 0 -5.1204312494 2.1421241889 1.94442173 0 -3.9357231529 0.9354377088 2.4629381649 0 -3.4440237686 2.6209093122 2.2434977928 0 -5.486850584 -0.5468555953 1.2583156883 0 0.6955749969 1.7402060981 -1.9035341347 0 0.4925578185 0.0111951434 -2.3327970109 0 -6.0251514972 -2.7475682551 1.8259187489 0 -5.8768082551 -3.8575989361 0.4516065996 0 -4.6441120064 -3.8541383185 1.7045369563 0 -4.0139162146 -3.3847928474 -1.338958889 0 -2.9857476377 -1.9562171224 -1.1542138984 0 -2.7878796828 -3.349207445 -0.0810082925 0 5.6414941685 1.6623722364 0.5866221772 0 4.5507131352 1.8702410613 1.935894498 0 4.091041817 -2.4247788216 1.3039840394 0 4.7625729109 -2.5109509511 -0.3065881866 0 6.6050402538 0.3380419562 2.3923094613 0 5.0422320601 -0.3383178582 2.8281040546 0 6.4735715365 -2.0005333333 1.5895031175 0 6.5208311939 -0.9140397583 0.2087375686 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=checkguess=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:-.3443,.5874,-.5172;-1.8728,1.0473,-2.1086;2.5095,2.5409,-.1477;1.9622,-1.888,-1.1903;1.9329,.4205,-.91;-3.7434,1.5691,.3847;-4.0306,.221,-.2054;-2.5835,.5892,.1438;-3.8903,2.7977,-.4933;-4.0775,1.8236,1.8438;-4.7359,-.8624,.5376;-1.6165,.7758,-.9554;-4.5345,-2.1743,.36;.6829,.7184,-1.5268;-5.3169,-3.2049,1.1317;-3.5236,-2.7309,-.6084;3.8327,.5689,.4096;3.6723,-.7269,.1052;4.9421,1.1235,1.2385;4.587,-1.8267,.529;5.6594,-.022,1.9791;5.9062,-1.2315,1.0592;2.7197,1.3538,-.2088;2.4423,-.8796,-.7319;-4.1994,.24,-1.2796;-2.164,.1354,1.0326;-3.2417,3.6054,-.1391;-3.6397,2.5905,-1.5329;-4.9243,3.1549,-.4503;-5.1204,2.1421,1.9444;-3.9357,.9354,2.4629;-3.444,2.6209,2.2435;-5.4869,-.5469,1.2583;.6956,1.7402,-1.9035;.4926,.0112,-2.3328;-6.0252,-2.7476,1.8259;-5.8768,-3.8576,.4516;-4.6441,-3.8541,1.7045;-4.0139,-3.3848,-1.339;-2.9857,-1.9562,-1.1542;-2.7879,-3.3492,-.081;5.6415,1.6624,.5866;4.5507,1.8702,1.9359;4.091,-2.4248,1.304;4.7626,-2.511,-.3066;6.605,.338,2.3923;5.0422,-.3383,2.8281;6.4736,-2.0005,1.5895;6.5208,-.914,.2087; 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_RR CONF197 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 2044.5009943698 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 -0.0492832307 0.000000 2.253899 0.000000 3.478106 5.028029 0.000000 3.449741 4.915922 4.582815 0.000000 2.316832 4.038858 2.325917 2.325674 0.000000 3.651172 3.160396 6.350370 6.854631 5.934287 0.000000 3.717544 2.993503 6.939658 6.428906 6.008253 1.499417 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8.879135 3.063677 2.432152 2.753366 3.824244 1.757768 0.000000 7.590768 9.624297 6.273453 5.300244 5.720787 10.889479 10.885501 9.530375 11.609039 11.225549 11.316073 8.923753 11.077847 7.115885 11.860666 10.261973 3.868880 3.416489 3.496905 2.171157 2.174712 1.092951 5.345746 4.785027 11.276725 8.915194 11.349055 11.537153 12.674761 12.317000 10.850633 10.961028 12.052990 7.718788 7.429940 12.523260 12.540948 11.271733 10.976314 9.849298 9.507050 3.887801 4.335927 2.436792 2.604459 2.476028 2.519092 0.000000 7.064836 8.925802 5.306064 4.866966 4.907370 10.561809 10.620372 9.227863 11.075223 11.067611 11.261631 8.392062 11.127921 6.305434 12.092643 10.240095 3.076583 2.856572 2.775691 2.162199 2.161511 1.096266 4.445898 4.185724 10.884428 8.786761 10.763525 10.888156 12.164725 12.160252 10.855483 10.767286 12.059057 6.740944 6.607234 12.781971 12.744606 11.642060 10.930731 9.660166 9.626323 2.748441 3.823174 3.063621 2.430465 2.518489 3.062481 1.757616 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:.3103,-.6368,-.4702;1.8887,-1.2851,-1.9427;-2.593,-2.4963,-.0119;-1.9205,1.7893,-1.4895;-1.9467,-.4771,-.9684;3.653,-1.5702,.6638;3.9885,-.2962,-.0522;2.5224,-.6034,.2758;3.8091,-2.8864,-.0743;3.9265,-1.6747,2.1536;4.6861,.8484,.6008;1.5942,-.8897,-.8353;4.5171,2.1373,.279;-.6803,-.8575,-1.5005;5.2897,3.2312,.9692;3.5547,2.6042,-.7817;-3.8977,-.4565,.283;-3.7007,.7974,-.1486;-5.0483,-.9036,1.1207;-4.6093,1.9497,.1211;-5.7707,.3244,1.7083;-5.9589,1.434,.6578;-2.7776,-1.3191,-.2052;-2.4372,.8422,-.9476;4.1975,-.4308,-1.1111;2.0784,-.0521,1.0949;3.132,-3.6423,.3364;3.6021,-2.7861,-1.1391;4.8335,-3.253,.0468;4.9585,-1.9969,2.3283;3.7787,-.7242,2.6703;3.263,-2.4157,2.609;5.4029,.599,1.3798;-.6986,-1.9129,-1.7685;-.4459,-.2421,-2.3679;5.9621,2.8387,1.735;5.8875,3.8,.2473;4.6084,3.9474,1.4437;4.085,3.17,-1.5566;3.0229,1.7848,-1.2644;2.8117,3.2859,-.3515;-5.7329,-1.4973,.5015;-4.6982,-1.5787,1.9074;-4.1314,2.6183,.8484;-4.7397,2.5448,-.7878;-6.7382,.0245,2.119;-5.1801,.7188,2.5434;-6.5309,2.2632,1.0818;-6.5469,1.0382,-.1785; 0.4007242 0.1034768 0.0932325 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= 1.46D-06 NBF= 1161 NBsUse= 1159 1.00D-06 EigRej= 9.48D-07 NBFU= 1159 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1236 1236 1236 1236 1236 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.09570794687 -1095.16225450319 -0.066546556315 -1095.16221755786 0.000036945326 -1095.16249935614 -0.000281798278 -1095.16257813244 -0.000078776296 -1095.16258246680 -0.000004334364 -1095.16258293108 -0.000000464283 -1095.16258297538 -0.000000044298 -1095.16258297659 -0.000000001212 -1095.16258297663 -0.000000000040 -1095.16258298 10 1.090155229769e+03 -6.641104673145e+03 2.411335149261e+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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5.77751 5.78065 5.78814 5.79173 5.79998 5.80198 5.81922 5.82438 5.83481 5.84828 5.85796 5.86496 5.86879 5.88512 5.89847 5.92259 5.92699 5.97377 6.00694 6.01924 6.05843 6.09403 6.20374 6.20529 6.33841 6.35012 6.36463 6.45456 6.58768 6.72732 6.79155 6.82955 6.94621 6.97367 7.07133 7.13133 7.15129 7.15184 7.17625 7.19207 7.19965 7.21538 7.21862 7.25476 7.26516 7.28688 7.29049 7.29386 7.30378 7.30506 7.33505 7.35225 7.35851 7.36420 7.37864 7.38055 7.39793 7.40466 7.42945 7.43976 7.44328 7.45454 7.46480 7.48138 7.49002 7.51658 7.53078 7.53237 7.54722 7.57886 7.59247 7.59698 7.63081 7.64378 7.65986 7.66843 7.68363 7.70491 7.71981 7.72447 7.74840 7.76200 7.76929 7.77406 7.79361 7.82262 7.83630 7.86151 7.88262 7.90480 7.93802 7.95713 7.96691 7.98035 7.99808 8.02931 8.04205 8.04773 8.06731 8.07610 8.07879 8.10804 8.11354 8.11835 8.12084 8.13003 8.13791 8.15921 8.16131 8.19665 8.21417 8.27429 8.32766 8.33463 8.34150 8.41170 8.44985 8.46142 8.49722 8.52280 8.59064 8.59133 8.60323 8.66702 8.69265 8.73653 8.76089 8.83449 9.05477 9.09431 10.54074 10.64079 10.87431 11.34097 11.52271 14.38470 14.38692 14.42836 14.43871 14.44505 14.45621 14.47436 14.49226 14.57954 14.68000 14.68342 14.70394 14.81828 14.84767 14.86234 14.99074 15.05581 15.07317 15.09265 15.25360 24.19652 24.20357 24.34371 24.43667 24.44148 24.44261 24.44844 24.45038 24.52712 24.52861 24.57341 24.61294 24.66138 24.77082 25.12533 25.15897 25.19408 25.73712 25.74403 36.13318 50.24499 50.45747 50.47072 50.51178 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 -0.482600 -0.739063 -0.790246 -0.784278 -0.823375 0.423673 -0.029642 -0.273841 -0.456933 -0.432350 -0.675863 0.664692 0.548276 0.391022 -0.586109 -0.554133 0.039875 0.006532 0.076849 0.098221 -0.323234 -0.340848 0.618110 0.596522 0.151562 0.117221 0.142007 0.171817 0.136103 0.146393 0.159072 0.141806 0.124227 0.175966 0.176248 0.127715 0.155448 0.153770 0.152856 0.198190 0.162538 0.168509 0.149468 0.167834 0.150487 0.131695 0.168235 0.131229 0.168345 -0.00000 -2.7092 1.7901 2.8813 4.3412 -117.2431 -151.4424 -146.5626 -3.0542 1.1363 1.4268 21.1730 -13.0264 -8.1466 -3.0542 1.1363 1.4268 -136.8524 17.8886 -2.1379 22.9448 26.0760 32.6758 -19.1492 -4.3009 7.0972 -18.3162 -11875.2062 -2713.4059 -1181.2021 -80.6011 -54.5314 -42.7763 17.6594 4.6453 -5.4704 -2496.1634 -2273.0341 -647.3738 -16.8892 -17.1856 31.2707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-10-10T00:00:00.000 0 Single Point Tetramethrin_RR CONF197 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.162583 RMSD=7.825e-09 Dipole=1.0307322,-0.5609614,1.2410035 Quadrupole=15.8367061,-9.947488,-5.8892181,-1.8198161,0.2335241,-0.7410876 PG=C01 [X(C19H25N1O4)] 0 -0.3443268283 0.5874451093 -0.5172458653 0 -1.8728067721 1.0472887832 -2.1085828417 0 2.5095367467 2.5409288932 -0.147668553 0 1.9621530892 -1.8880201495 -1.1902511935 0 1.9328548452 0.4205268397 -0.9100492296 0 -3.7434114396 1.5691353375 0.3847315419 0 -4.0305934076 0.2209682761 -0.2053726431 0 -2.5835286728 0.5892437894 0.1438039999 0 -3.8902694283 2.79766312 -0.4932606879 0 -4.077465409 1.8235850886 1.8438337627 0 -4.7358778604 -0.8624134345 0.5376265734 0 -1.6165005679 0.7757524265 -0.9553634268 0 -4.5344574773 -2.1743332576 0.3599578549 0 0.6828785687 0.7183954082 -1.5267630898 0 -5.3169034954 -3.204920303 1.1317335743 0 -3.5236138843 -2.7308744771 -0.6084465081 0 3.8327031684 0.5688628032 0.4095660848 0 3.6722748957 -0.7269095217 0.1052459295 0 4.9421314899 1.1235407989 1.238509879 0 4.5870404887 -1.8267320924 0.5289760681 0 5.6594202849 -0.0219686935 1.9791353576 0 5.9062133514 -1.2315010814 1.0591853129 0 2.7196831594 1.3537590974 -0.208842494 0 2.442316772 -0.8795937609 -0.731911088 0 -4.1994212612 0.2399552144 -1.2796367959 0 -2.1640468394 0.1353763249 1.0326228245 0 -3.241720931 3.6053724861 -0.1390673932 0 -3.6397025944 2.590537194 -1.5329402395 0 -4.9242626343 3.1548735011 -0.4502801489 0 -5.1204312494 2.1421241889 1.94442173 0 -3.9357231529 0.9354377088 2.4629381649 0 -3.4440237686 2.6209093122 2.2434977928 0 -5.486850584 -0.5468555953 1.2583156883 0 0.6955749969 1.7402060981 -1.9035341347 0 0.4925578185 0.0111951434 -2.3327970109 0 -6.0251514972 -2.7475682551 1.8259187489 0 -5.8768082551 -3.8575989361 0.4516065996 0 -4.6441120064 -3.8541383185 1.7045369563 0 -4.0139162146 -3.3847928474 -1.338958889 0 -2.9857476377 -1.9562171224 -1.1542138984 0 -2.7878796828 -3.349207445 -0.0810082925 0 5.6414941685 1.6623722364 0.5866221772 0 4.5507131352 1.8702410613 1.935894498 0 4.091041817 -2.4247788216 1.3039840394 0 4.7625729109 -2.5109509511 -0.3065881866 0 6.6050402538 0.3380419562 2.3923094613 0 5.0422320601 -0.3383178582 2.8281040546 0 6.4735715365 -2.0005333333 1.5895031175 0 6.5208311939 -0.9140397583 0.2087375686